Experimental data of sterylglucosides isolated from biodiesel tank precipitates

Version 1.0

Carlucci Renzo; Labadie Guillermo, 2025, "Experimental data of sterylglucosides isolated from biodiesel tank precipitates", https://doi.org/10.57715/UNR/CY7ICJ, RDA UNR, V1, UNF:6:SS4aX/W6OBqr9H+GHiivSg== [fileUNF]

Learn about Data Citation Standards.

Contact Owner

Dataset Metrics

0 Views

0 Downloads

0 Citations

Description	Introduction: This dataset compiles experimental data on the recovery of sterylglucosides from biodiesel tanks precipitates. It includes isolated compounds reported bioactivity data (ChEMBL database), purity measurements (quantitative NMR), toxicity assays on cells (Huh7) and male mice (C57BL/6). The present dataset is focused on the review of reported biological activity of each one of the three compounds isolated as mixture (beta-sitosterylglucoside:stigmasterylglucoside:campesterylglucoside in 2:1:1 ratio), followed by purity measurement of the mixture and the later toxicity of the mixture against a cell-line and mice. Methodological information: Sample origin: The biodiesel tank bottom sample was provided by UnitecBio (https://unitecbio.com.ar/) in 2015. Isolation and Purification Procedure: Two consecutive washes (hexane and methanol, respectively) were used to eliminate the biodiesel and the remaining minor components. Then, the sterylglycosides were recovered by filtration and dried until they reached a constant weight. The identity of the sterylglycosides was confirmed by proton (¹H) and carbon (¹³C) Nuclear Magnetic Resonance Spectroscopy, and also two-dimensional NMR experiments, i.e. Correlation Spectroscopy (COSY) NMR, Heteronuclear Single Quantum Coherence (HSQC) NMR, and Heteronuclear Multiple Bond Correlation (HMBC) NMR. NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl₃ as solvent. Spectra were processed using Bruker TopSpin 4.4.1. Purity Determination: The isolated mixture was mixed with the internal standard, 4-methoxyphenol. It was then derivatized by acetylation, and ¹H NMR spectra were recorded (128 scans). NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl3 as solvent. Spectra were processed using Bruker TopSpin 4.4.1. Reported Bioactivity Evaluation: A search for the bioactivities of the compounds in the mixture was performed in the ChEMBL35 database on June 30, 2025. The corresponding SMILES were used as input for the ChEMBL advanced search engine. Solubility tests: SGs were suspended in various solvents or solvent mixtures in screw-capped tubes. Samples were heated at 40 °C with orbital shaking (400 rpm, 5 min) using a thermomixer, then visually inspected for undissolved material. Solubility was evaluated by the Tyndall effect using a red laser. If insolubility or partial solubility was observed, additional solvent was added and the process repeated. In certain cases, ultrasonic treatment was applied (20 min, 40 °C) to improve dissolution. Toxicity assays: In vitro cytotoxicity was assessed using Huh7 hepatocarcinoma cells exposed to increasing concentrations of SGs for 72 hours. For in vivo evaluation, SGs were administered orally to mice (n = 11, 2 per group, 3 for control) at 25–200 mg/kg/day for 21 days. Biochemical markers of liver function (GOT, GPT) and metabolic parameters (glucose, cholesterol, TAGs) were measured after euthanasia. All animal procedures were performed in accordance with the Regulation for the Care and Use of Laboratory Animals and were approved by the Institutional Committee for the Care and Use of Laboratory Animals (CICUAL) of the Universidad Nacional de Rosario (UNR), Argentina. Dataset content: This dataset's files are organized into four main folders according to the type of analysis performed. Sterylglucosides_NMR_experiments: This contains the NMR spectra that were used to determine the structure of the isolated mixture. It includes zipped files with the following spectral data: Sterylglucosides_13C_spectrum.zip Sterylglucosides_1H_spectrum.zip Sterylglucosides_COSY_spectrum.zip Sterylglucosides_HMBC_spectrum.zip Sterylglucosides_HSQC_spectrum.zip NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl₃ as solvent. Chemical shifts (δ) were reported in ppm downﬁeld from tetramethylsilane and coupling constants are in hertz (Hz). All NMR spectra were referenced to the residual undeuterated solvent as an internal reference. Spectra were processed using Bruker TopSpin 4.4.1. Sterylglucosides_purity_determination: This contains the NMR spectra that were used to determine the purity of the isolated mixture. It includes zipped files with the following spectral data: Entry_1_q1HRMN_spectrum.zip Entry_2_q1HRMN_spectrum.zip Entry_3_q1HRMN_spectrum.zip Signals corresponding to the aromatic protons of 4-methoxyphenyl acetate (7.1–6.9 ppm, dd, 4H) and the proton attached to C6 (5.42 ppm, m, 1H) were integrated relative to each other to determine the sample's purity. Spectra were processed using Bruker TopSpin 4.4.1. It also contains the processed data for purity determination, included in the following file: Sterylglucosides_purity_determination-1.tab Sterylglucosides_reported_activities_in_ChEMBL: This contains the results of searches for bioactivities by structure in the ChEMBL database. Each of the three structures was used as input to ChEMBL's advanced search engine (https://www.ebi.ac.uk/chembl/) “chemical search” -> “SIMILARITY>95%”. Three entries were obtained for beta-sitosterylglucoside, one for stigmasterylglucoside and none for campesterylglucoside. Each entry is presented as a separate sheet indicating the corresponding ChEMBL ID preceded by “B” for beta-sitosterylglucoside and “S” for stigmasterylglucoside in the following file: Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab Sterylglucosides_toxicity_assays: It compiles experimental toxicity data obtained through in vitro Huh7 cell assays and in vivo C57BL/6 mouse studies. The data are included in the following file: Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab Solubility and MTT result are resumed for Acetone and DMSO vehicles in Sheet 1. Raw UV-vis data and viability percentages for MTT assays for both control and SGs are described in Sheets 2-5. Mice body weights (BW) and liver weights (LW) results are described in Sheet 6. Mice plasma and tissue metabolic assays results (raw data included) are described in Sheets 7-11 (i.e., TG & cholesterol, glycemia, GOT, GPT and WP MTP, respectively) Additionally, the results of the analysis of variance are included in the following files: Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx Carlucci_et_al_Sterylglucosides_toxicity_mice_ANOVA.pzfx Value of the data: The general significance of this dataset revolves around the revision of the reported biological activities of sterylglucosides and the assessment of their purity and toxicity when isolated from biodiesel tank bottom deposits. This dataset offers valuable insights for researchers working in the fields of natural product chemistry, toxicology, and bioactivity profiling by providing experimental evidence that highlights the non-toxic behavior of a sterylglucoside mixture in both in vitro (Huh7 cells) and in vivo (C57BL/6 mice) models. The biological activities of β-sitosterylglucoside, stigmasterylglucoside, and campesterylglucoside were systematically re-evaluated based on existing data. The purity and structural integrity of the isolated sterylglucosides were confirmed. Toxicity assessments indicated no significant adverse effects in human liver cells or mice. Solubility profiles in different solvents were established to support future applications. Structural identification was consistent with previously reported NMR data. This dataset may be particularly valuable for studies involving sterylglucosides derived from industrial waste sources, contributing to the evaluation of their safety profiles and potential applications in biomedical and pharmaceutical research. Data quality: Experiments were carried out with replicates (n = 3 or 2). For the controls of the in vitro and in vivo experiments, solvents were used as vehicles in the absence of sterylglucosides. (2024-06-30) Introducción: Este conjunto de datos compila información experimental sobre la recuperación de esterilglucósidos a partir de precipitados de tanques de biodiesel. Incluye datos sobre la bioactividad de los compuestos aislados (base de datos ChEMBL), mediciones de pureza (RMN cuantitativa), y ensayos de toxicidad en células (Huh7) y en ratones machos (C57BL/6). El presente conjunto de datos se centra en la revisión de la actividad biológica previamente reportada de cada uno de los tres compuestos aislados como mezcla (beta-sitosterglucósido:estigmasterglucósido:campesterglucósido en una proporción 2:1:1), seguida por la medición de la pureza de la mezcla y la posterior evaluación de su toxicidad en una línea celular y en ratones. Información metodológica: Origen de la muestra: La muestra de fondos de tanques de biodiesel fue provista por UnitecBio (https://unitecbio.com.ar/) en 2015. Procedimiento de aislamiento y purificación: Se realizaron dos lavados consecutivos (con hexano y metanol, respectivamente) para eliminar el biodiesel y los componentes minoritarios remanentes. Luego, los esterilglucósidos se recuperaron por filtración y se secaron hasta alcanzar un peso constante. La identidad de los esterilglucósidos fue confirmada mediante espectroscopía de resonancia magnética nuclear de protón (¹H) y carbono (¹³C), además de experimentos bidimensionales de RMN, es decir, espectroscopía de correlación (COSY), coherencia cuántica simple heteronuclear (HSQC) y correlación de múltiples enlaces heteronucleares (HMBC). Los espectros se adquirieron en un espectrómetro Bruker Avance II 300 MHz (75.13 MHz), utilizando CDCl₃ como disolvente, y se procesaron con el programa Bruker TopSpin 4.4.1. Determinación de la pureza: A la mezcla aislada se le adicinó el estándar interno 4-metoxifenol. Luego se derivatizó la mezcla por acetilación y se registraron espectros de RMN de ¹H (128 escaneos). Los espectros se adquirieron en un Bruker Avance II 300 MHz (75.13 MHz) utilizando CDCl₃ como disolvente y se procesaron con el programa Bruker TopSpin 4.4.1. Evaluación de bioactividad reportada: Se realizó una búsqueda de las bioactividades de los compuestos en la mezcla en la base de datos ChEMBL35 el 30 de junio de 2025. Se utilizaron los SMILES correspondientes como entrada en el motor de búsqueda avanzada de ChEMBL. Pruebas de solubilidad: Los esterilglucósidos se suspendieron en varios solventes o mezclas de solventes en tubos con tapa a rosca. Las muestras se calentaron a 40 °C con agitación orbital (400 rpm, 5 min) utilizando un termomezclador y se inspeccionaron visualmente para verificar la presencia de material no disuelto. La solubilidad se evaluó mediante el efecto Tyndall con un láser rojo. En caso de observarse insolubilidad o solubilidad parcial, se añadió disolvente adicional y se repitió el procedimiento. En ciertos casos se aplicó tratamiento ultrasónico (20 min, 40 °C) para mejorar la disolución. Ensayos de toxicidad: La citotoxicidad in vitro se evaluó utilizando células de hepatocarcinoma Huh7 expuestas a concentraciones crecientes de esterilglucósidos durante 72 horas. Para la evaluación in vivo, los compuestos se administraron por vía oral a ratones (n = 11; 2 por grupo tratado, 3 para el grupo control) en un rango de 25–200 mg/kg/día durante 21 días. Se midieron marcadores bioquímicos de función hepática (GOT, GPT) y parámetros metabólicos (glucosa, colesterol, TAGs) tras la eutanasia. Todos los procedimientos con animales se realizaron de acuerdo con el Reglamento para el Cuidado y Uso de Animales de Laboratorio y fueron aprobados por el Comité Institucional para el Cuidado y Uso de Animales de Laboratorio (CICUAL) de la Universidad Nacional de Rosario (UNR), Argentina. Contenido del conjunto de datos: Los archivos del conjunto de datos están organizados en cuatro carpetas principales según el tipo de análisis realizado. Sterylglucosides_NMR_experiments: Contiene los espectros de RMN utilizados para determinar la estructura de la mezcla aislada. Incluye archivos comprimidos con los siguientes datos espectrales: Sterylglucosides_13C_spectrum.zip Sterylglucosides_1H_spectrum.zip Sterylglucosides_COSY_spectrum.zip Sterylglucosides_HMBC_spectrum.zip Sterylglucosides_HSQC_spectrum.zip Los espectros de RMN fueron adquiridos en un Bruker Avance II 300 MHz (75.13 MHz) utilizando CDCl₃ como disolvente. Los desplazamientos químicos (δ) se reportan en ppm desde tetrametilsilano y las constantes de acoplamiento en hercios (Hz). Todos los espectros fueron referenciados al solvente no deuterado residual como referencia interna. El procesamiento se realizó con el software Bruker TopSpin 4.4.1. Sterylglucosides_purity_determination: Contiene los espectros de RMN utilizados para determinar la pureza de la mezcla aislada. Incluye archivos comprimidos con los siguientes datos espectrales: Entry_1_q1HRMN_spectrum.zip Entry_2_q1HRMN_spectrum.zip Entry_3_q1HRMN_spectrum.zip.zip Las señales correspondientes a los protones aromáticos del acetato de 4-metoxifenilo (7.1–6.9 ppm, dd, 4H) y al protón unido al carbono 6 (5.42 ppm, m, 1H) se integraron entre sí para determinar la pureza de la muestra. Los espectros se procesaron con el programa Bruker TopSpin 4.4.1. También contiene los datos procesados para la determinación de pureza en el siguiente archivo: Sterylglucosides_purity_determination-1.tab Sterylglucosides_reported_activities_in_ChEMBL: Contiene los resultados de las búsquedas de bioactividad por estructura en la base de datos ChEMBL. Cada una de las tres estructuras fue utilizada como entrada en el buscador avanzado de ChEMBL (https://www.ebi.ac.uk/chembl/) usando la opción “chemical search” -> “SIMILARITY>95%”. Se obtuvieron tres entradas para el beta-sitosterilglucósido, una para el estigmasterilglucósido y ninguna para el campesterilglucósido. Cada entrada se presenta en una hoja separada indicando el ID correspondiente de ChEMBL precedido por “B” para beta-sitosterilglucósido y “S” para estigmasterilglucósido en el siguiente archivo: Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab Sterylglucosides_toxicity_assays: Compila los datos experimentales de toxicidad obtenidos mediante ensayos in vitro en células Huh7 y estudios in vivo en ratones C57BL/6. Los datos están incluidos en el siguiente archivo: Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab Los resultados de solubilidad y del ensayo MTT están resumidos para los vehículos acetona y DMSO en la Hoja 1. Los datos crudos de UV-vis y los porcentajes de viabilidad para los ensayos MTT (control y con SGs) se detallan en las Hojas 2–5. Los resultados de peso corporal (BW) y peso hepático (LW) de los ratones se incluyen en la Hoja 6. Los ensayos metabólicos en plasma y tejidos (datos crudos incluidos) se encuentran en las Hojas 7–11 (TG y colesterol, glucemia, GOT, GPT y WP MTP, respectivamente). Además, los resultados del análisis de varianza se encuentran en los siguientes archivos: Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx Carlucci_et_al_Sterylglucosides_toxicity_mice_ANOVA.pzfx Valor de los datos: La importancia general de este conjunto de datos radica en la revisión de las actividades biológicas reportadas de los esterilglucósidos y en la evaluación de su pureza y toxicidad cuando son aislados de depósitos del fondo de tanques de biodiesel. Ofrece información experimental valiosa para investigadores en las áreas de química de productos naturales, toxicología y bioactividad, al proporcionar evidencia que destaca el comportamiento no tóxico de una mezcla de esterilglucósidos en modelos in vitro (células Huh7) e in vivo (ratones C57BL/6). Se re-evaluaron sistemáticamente las actividades biológicas del β-sitosterglucósido, estigmasterglucósido y campesterglucósido a partir de datos existentes. Se confirmó la pureza e integridad estructural de la mezcla aislada. Se establecieron perfiles de solubilidad en diferentes disolventes para respaldar aplicaciones futuras. Las evaluaciones toxicológicas no mostraron efectos adversos significativos en células hepáticas humanas ni en ratones. La identificación estructural fue consistente con los datos de RMN previamente reportados. Este conjunto de datos puede resultar especialmente útil para estudios sobre esterilglucósidos derivados de fuentes de desecho industrial, contribuyendo a la evaluación de su perfil de seguridad y potenciales aplicaciones en investigación biomédica y farmacéutica. Calidad de los datos: Los experimentos se realizaron con réplicas (n = 3 o 2). Para los controles de los experimentos in vitro e in vivo, se utilizaron los solventes empleados como vehículos en ausencia de esterilglucósidos. (2024-06-30)
Subject	Chemistry
Keyword	Sterylglucosides, Esterilglucósidos, Glicósidos, Esteroles, Biocombustibles, Glycosides, Biofuels, Medidas de Toxicidad, Toxicity Tests, Espectroscopía de Resonancia Magnética, Magnetic Resonance Spectroscopy
Related Publication	Carlucci, R. (2024). Esterilglucósidos, subproductos de la producción de biodiesel, como una nueva materia prima industrial (Tesis de doctorado, Universidad Nacional de Rosario) handle: 2133/28805
Notes	Los datos generados en este dataset se encuentran relacionados a la tesis del Dr. Renzo Carlucci, llevada a cabo entre los años 2019-2024, la cual se encuentra publicada en el repositorio hipermedial de la UNR
License/Data Use Agreement	CC BY 4.0

Change View

Table

Tree

Filter by

	1 to 10 of 14 Files	Original Format Archival Format (.tab)
	00_Readme.txt Plain Text - 15.3 KB Published May 22, 2025 1 Download MD5: a3eeaa8e9cd48fce506a658fa1592262 This file contains details of the complete methodology and additional information.	Preview "00_Readme.txt" Access File File Access Public Download Options Plain Text Download Metadata Data File Citation EndNote XML RIS BibTeX
	Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab Sterylglucosides_reported_activities_in_ChEMBL/Tabular Data - 550 B Published May 22, 2025 1 Download 1 Variables, 4 Observations UNF:6:gPPPfuNB9uNfRFeAY0E6JQ== Each of the three structures was used as input to ChEMBL's advanced search engine (https://www.ebi.ac.uk/chembl/) “chemical search” -> “SIMILARITY>95%”. SMILES: beta-sitosterylglucoside: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C stigmasterylglucoside: CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C *campesterylglucoside: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O Three entries were obtained for beta-sitosterylglucoside, one for stigmasterylglucoside and none for campesterylglucoside. Each entry is presented as a separate sheet indicating the corresponding ChEMBL ID preceded by “B” for beta-sitosterylglucoside and “S” for stigmasterylglucoside.	Preview "Sterylglucosides_reported_activities_in_ChEMBL/Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab" Access File File Access Public Download Options MS Excel Spreadsheet (Original File Format) Tab-Delimited RData Download Metadata Variable Metadata Data File Citation EndNote XML RIS BibTeX
	Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx Sterylglucosides_toxicity_assays/ANOVA/HTML - 39.1 KB Published May 22, 2025 1 Download MD5: 5d374f158cf01079bf00ba8cca2f908c Results were expressed as the mean value ± SE. Statistical significance was evaluated by one-way ANOVA followed by Tukey’s post-test. Differences were considered significant when the p value < 0.05 (GraphPad PRISM 8 software).	Preview "Sterylglucosides_toxicity_assays/ANOVA/Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx" Access File File Access Public Download Options HTML Download Metadata Data File Citation EndNote XML RIS BibTeX
	Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab Sterylglucosides_toxicity_assays/Tabular Data - 450 B Published May 22, 2025 1 Download 1 Variables, 4 Observations UNF:6:0q/8YZVokHUzm4sQtw7+oA== Solubility and MTT result are resumed for Acetone and DMSO vehicles in Sheet 1. Raw UV-vis data and viability percentages for MTT assays for both control and SGs are described in Sheets 2-5. Mice body weights (BW) and liver weights (LW) results are described in Sheet 6. Mice plasma and tissue metabolic assays results (raw data included) are described in Sheets 7-11 (i.e., TG & cholesterol, glycemia, GOT, GPT and WP MTP, respectively) To determine the toxicity of isolated mixture Huh7 cell line (obtained from ATCC, Manassas, VA, USA) was treated with 4 different concentrations of SGs (0.5-50 ppm) in two vehicles (acetone and DMSO). Cells were maintained in Dulbecco’s modified Eagle’s medium (DMEM), supplemented with 10% fetal bovine serum (FBS), 100 IU/ml penicillin, and 100 mg/ml streptomycin at 37°C in a humidified atmosphere of 95% O2 and 5% CO2. For cell detachment, cells were washed twice with phosphate-buffered saline (PBS, 1X: 80 mM Na2HPO4, 20 mM KH2PO4, and 100 mM NaCl; pH 7.5) and treated with trypsin-EDTA (0.01 mg/cm² and 4 µg/cm² of culture surface, respectively) (Gibco). The trypsinization process was halted by the addition of DMEM 10% FBS. Cell density was determined using a Neubauer chamber (Boeco, Hamburg, Germany) before seeding the required number of cells for further maintenance or experimental use. Independent stock solutions of SGs were prepared in acetone and DMSO by sonication at 40°C for 10 min. For the acetone solution, 1.1 mg SGs were weighed into a screw-capped tube, followed by the addition of 11 mL of acetone. The mixture was sonicated until a clear solution was obtained. For the DMSO solution, 11.4 mg SGs were weighed into a screw-capped tube, and 2 mL DMSO were added. The mixture was also sonicated until a clear solution was achieved. Huh7 cells were seeded and incubated overnight to ensure proper adhesion to the plates. The following day, the culture medium was replaced with fresh medium containing various concentrations of SGs. Control groups received only the vehicle (acetone or DMSO), corresponding to the solvent used for preparing the SGs stock solutions. Cell viability was assessed using the MTT assay, which measures metabolic activity through absorbance. MTT (3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide), a water-soluble yellow dye, is reduced by mitochondrial dehydrogenases in viable cells to form insoluble purple formazan crystals. The quantity of formazan produced is directly proportional to the number of viable cells with functional mitochondria.20 Cells were seeded in 96-well plates at a density of 3,000 cells per well. A 1/100 dilution was prepared from the SGs stock solutions, followed by serial dilutions in the medium. The concentrations used were specified for each experiment. After 24 h, cells were treated with various doses of the SGs solutions for 72 h. Following treatment, MTT reagent was added to the culture medium at a final concentration of 0.5 mg/mL. After a 2 h incubation at 37°C, the cells were lysed, and the formazan crystals were dissolved by adding 200 µL of DMSO. Absorbance was measured at 540 nm, with a reference filter at 650 nm, using a DTX 880 microplate reader (Beckman Coulter Inc., Fullerton, CA, USA). Results were expressed as a percentage of control cell absorbance, and dose-response curves were generated. Male C57BL/6 mice, 7-8 weeks of age, received human care according to criteria outlined in the “Guide for the Care and Use of Laboratory Animals” (National Research Council, Washington D.C.: National Academy Press, 1996). All the experimental protocols were performed according to the Regulation for the Care and Use of Laboratory Animals and approved by the Institutional Animal Use Committee of the National University of Rosario, Argentina (CICUAL) of the National University of Rosario (UNR). The animals were housed under controlled conditions (20–22°C, 12-h light/dark cycles) with free access to water and a standard commercial diet. Mice were randomly divided into five groups for treatment. The treated groups received SGs by gastric gavage at doses of 25, 50, 100, or 200 mg/kg/day for 3 weeks. The control group was administered the vehicle (0.5% carboxymethylcellulose). At the end of the treatment period, mice were anesthetized via intraperitoneal injection of a ketamine (100 mg/kg) and xylazine (3 mg/kg) mixture, followed by euthanasia through cardiac puncture to collect blood for plasma preparation. The livers and intestines (duodenum and jejunum) were excised, inspected, flushed with PBS and weighed. Tissue samples were either frozen in liquid nitrogen and stored at -70°C for future studies, processed for biochemical analyses, or prepared for histological examination. Plasma levels of TAGs, total cholesterol, low-density lipoprotein (LDL)-cholesterol, glycemia, activities of alanine transaminase (ALT/GPT) and aspartate transaminase (AST/GOT) were determined using commercial kits according to the manufacturer's protocols (Weiner Lab, Rosario, Argentina). Tissues stored at -70°C were used to prepare total homogenates 20% (w/v). The tissues were mechanically homogenized in a buffer consisting of 50 mM Tris-HCl (pH 7.4), 250 mM sucrose, and 5 mM EDTA, supplemented with protease and phosphatase inhibitors (PMSF, sodium orthovanadate, and sodium fluoride). The resulting total homogenates were aliquoted and stored at -70°C for further analysis. Protein concentration of the prior homogenates was quantified using the Lowry method. 21 Bovine serum albumin was used as a control. To determine TAG and cholesterol levels in liver and intestinal tissues, lipids were extracted using the Bligh and Dyer method. Following extraction, TAG and cholesterol levels were quantified as described previously.	Preview "Sterylglucosides_toxicity_assays/Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab" Access File File Access Public Download Options MS Excel Spreadsheet (Original File Format) Tab-Delimited RData Download Metadata Variable Metadata Data File Citation EndNote XML RIS BibTeX
	Carlucci_et_al_Sterylglucosides_toxicity_mice_ANOVA.pzf Sterylglucosides_toxicity_assays/ANOVA/Unknown - 3.4 MB Published May 22, 2025 1 Download MD5: ac5ef1cedafdfe1e043fa2b80ea8df35 Results were expressed as the mean value ± SE. Statistical significance was evaluated by one-way ANOVA followed by Tukey’s post-test. Differences were considered significant when the p value < 0.05 (GraphPad PRISM 8 software).	Access File File Access Public Download Options Original File Format Download Metadata Data File Citation EndNote XML RIS BibTeX
	Entry_1_q1HRMN_spectrum.zip Sterylglucosides_purity_determination/ZIP Archive - 338.8 KB Published May 22, 2025 1 Download MD5: 7314877044539180f6af0dd14eec1349 Signals corresponding to the aromatic protons of 4-methoxyphenyl acetate (7.1–6.9 ppm, dd, 4H) and the proton attached to C6 (5.42 ppm, m, 1H) were integrated relative to each other to determine the sample's purity.	Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	Entry_2_q1HRMN_spectrum.zip Sterylglucosides_purity_determination/ZIP Archive - 335.0 KB Published May 22, 2025 1 Download MD5: 89886a284f9b916441e0dffd2d368266 Signals corresponding to the aromatic protons of 4-methoxyphenyl acetate (7.1–6.9 ppm, dd, 4H) and the proton attached to C6 (5.42 ppm, m, 1H) were integrated relative to each other to determine the sample's purity.	Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	Entry_3_q1HRMN_spectrum.zip Sterylglucosides_purity_determination/ZIP Archive - 338.2 KB Published May 22, 2025 1 Download MD5: a8eeda70db70e67cb4574983f53e76d8 Signals corresponding to the aromatic protons of 4-methoxyphenyl acetate (7.1–6.9 ppm, dd, 4H) and the proton attached to C6 (5.42 ppm, m, 1H) were integrated relative to each other to determine the sample's purity.	Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	Sterylglucosides_13C_spectrum.zip Sterylglucosides_NMR_experiments/ZIP Archive - 432.7 KB Published May 22, 2025 1 Download MD5: eb787c72dea5bc222fc2ac86782279e5 Sterylglucoside 13C NMR spectrum	Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	Sterylglucosides_1H_spectrum.zip Sterylglucosides_NMR_experiments/ZIP Archive - 207.9 KB Published May 22, 2025 1 Download MD5: 69599e46da51a4f0e7655f46a4021f67 Sterylglucoside 1H NMR spectrum	Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX

Citation Metadata

Dataset Persistent ID	doi:10.57715/UNR/CY7ICJ
Publication Date	2025-05-22
Title	Experimental data of sterylglucosides isolated from biodiesel tank precipitates
Alternative Title	Datos experimentales de esterilglucósidos aislados de precipitados de tanques de biodiesel
Author	Carlucci Renzo (Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario IQUIR-CONICET; Argentina) - ORCID: 0000-0003-3213-0574 Labadie Guillermo (Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario IQUIR-CONICET; Argentina) - ORCID: 0000-0003-2467-1573
Contact	Use email button above to contact. Carlucci, Renzo (Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario IQUIR-CONICET; Argentina)
Description	Introduction: This dataset compiles experimental data on the recovery of sterylglucosides from biodiesel tanks precipitates. It includes isolated compounds reported bioactivity data (ChEMBL database), purity measurements (quantitative NMR), toxicity assays on cells (Huh7) and male mice (C57BL/6). The present dataset is focused on the review of reported biological activity of each one of the three compounds isolated as mixture (beta-sitosterylglucoside:stigmasterylglucoside:campesterylglucoside in 2:1:1 ratio), followed by purity measurement of the mixture and the later toxicity of the mixture against a cell-line and mice. Methodological information: Sample origin: The biodiesel tank bottom sample was provided by UnitecBio (https://unitecbio.com.ar/) in 2015. Isolation and Purification Procedure: Two consecutive washes (hexane and methanol, respectively) were used to eliminate the biodiesel and the remaining minor components. Then, the sterylglycosides were recovered by filtration and dried until they reached a constant weight. The identity of the sterylglycosides was confirmed by proton (¹H) and carbon (¹³C) Nuclear Magnetic Resonance Spectroscopy, and also two-dimensional NMR experiments, i.e. Correlation Spectroscopy (COSY) NMR, Heteronuclear Single Quantum Coherence (HSQC) NMR, and Heteronuclear Multiple Bond Correlation (HMBC) NMR. NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl₃ as solvent. Spectra were processed using Bruker TopSpin 4.4.1. Purity Determination: The isolated mixture was mixed with the internal standard, 4-methoxyphenol. It was then derivatized by acetylation, and ¹H NMR spectra were recorded (128 scans). NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl3 as solvent. Spectra were processed using Bruker TopSpin 4.4.1. Reported Bioactivity Evaluation: A search for the bioactivities of the compounds in the mixture was performed in the ChEMBL35 database on June 30, 2025. The corresponding SMILES were used as input for the ChEMBL advanced search engine. Solubility tests: SGs were suspended in various solvents or solvent mixtures in screw-capped tubes. Samples were heated at 40 °C with orbital shaking (400 rpm, 5 min) using a thermomixer, then visually inspected for undissolved material. Solubility was evaluated by the Tyndall effect using a red laser. If insolubility or partial solubility was observed, additional solvent was added and the process repeated. In certain cases, ultrasonic treatment was applied (20 min, 40 °C) to improve dissolution. Toxicity assays: In vitro cytotoxicity was assessed using Huh7 hepatocarcinoma cells exposed to increasing concentrations of SGs for 72 hours. For in vivo evaluation, SGs were administered orally to mice (n = 11, 2 per group, 3 for control) at 25–200 mg/kg/day for 21 days. Biochemical markers of liver function (GOT, GPT) and metabolic parameters (glucose, cholesterol, TAGs) were measured after euthanasia. All animal procedures were performed in accordance with the Regulation for the Care and Use of Laboratory Animals and were approved by the Institutional Committee for the Care and Use of Laboratory Animals (CICUAL) of the Universidad Nacional de Rosario (UNR), Argentina. Dataset content: This dataset's files are organized into four main folders according to the type of analysis performed. Sterylglucosides_NMR_experiments: This contains the NMR spectra that were used to determine the structure of the isolated mixture. It includes zipped files with the following spectral data: Sterylglucosides_13C_spectrum.zip Sterylglucosides_1H_spectrum.zip Sterylglucosides_COSY_spectrum.zip Sterylglucosides_HMBC_spectrum.zip Sterylglucosides_HSQC_spectrum.zip NMR spectra were acquired on a Bruker Avance II 300 MHz (75.13 MHz) using CDCl₃ as solvent. Chemical shifts (δ) were reported in ppm downﬁeld from tetramethylsilane and coupling constants are in hertz (Hz). All NMR spectra were referenced to the residual undeuterated solvent as an internal reference. Spectra were processed using Bruker TopSpin 4.4.1. Sterylglucosides_purity_determination: This contains the NMR spectra that were used to determine the purity of the isolated mixture. It includes zipped files with the following spectral data: Entry_1_q1HRMN_spectrum.zip Entry_2_q1HRMN_spectrum.zip Entry_3_q1HRMN_spectrum.zip Signals corresponding to the aromatic protons of 4-methoxyphenyl acetate (7.1–6.9 ppm, dd, 4H) and the proton attached to C6 (5.42 ppm, m, 1H) were integrated relative to each other to determine the sample's purity. Spectra were processed using Bruker TopSpin 4.4.1. It also contains the processed data for purity determination, included in the following file: Sterylglucosides_purity_determination-1.tab Sterylglucosides_reported_activities_in_ChEMBL: This contains the results of searches for bioactivities by structure in the ChEMBL database. Each of the three structures was used as input to ChEMBL's advanced search engine (https://www.ebi.ac.uk/chembl/) “chemical search” -> “SIMILARITY>95%”. Three entries were obtained for beta-sitosterylglucoside, one for stigmasterylglucoside and none for campesterylglucoside. Each entry is presented as a separate sheet indicating the corresponding ChEMBL ID preceded by “B” for beta-sitosterylglucoside and “S” for stigmasterylglucoside in the following file: Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab Sterylglucosides_toxicity_assays: It compiles experimental toxicity data obtained through in vitro Huh7 cell assays and in vivo C57BL/6 mouse studies. The data are included in the following file: Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab Solubility and MTT result are resumed for Acetone and DMSO vehicles in Sheet 1. Raw UV-vis data and viability percentages for MTT assays for both control and SGs are described in Sheets 2-5. Mice body weights (BW) and liver weights (LW) results are described in Sheet 6. Mice plasma and tissue metabolic assays results (raw data included) are described in Sheets 7-11 (i.e., TG & cholesterol, glycemia, GOT, GPT and WP MTP, respectively) Additionally, the results of the analysis of variance are included in the following files: Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx Carlucci_et_al_Sterylglucosides_toxicity_mice_ANOVA.pzfx Value of the data: The general significance of this dataset revolves around the revision of the reported biological activities of sterylglucosides and the assessment of their purity and toxicity when isolated from biodiesel tank bottom deposits. This dataset offers valuable insights for researchers working in the fields of natural product chemistry, toxicology, and bioactivity profiling by providing experimental evidence that highlights the non-toxic behavior of a sterylglucoside mixture in both in vitro (Huh7 cells) and in vivo (C57BL/6 mice) models. The biological activities of β-sitosterylglucoside, stigmasterylglucoside, and campesterylglucoside were systematically re-evaluated based on existing data. The purity and structural integrity of the isolated sterylglucosides were confirmed. Toxicity assessments indicated no significant adverse effects in human liver cells or mice. Solubility profiles in different solvents were established to support future applications. Structural identification was consistent with previously reported NMR data. This dataset may be particularly valuable for studies involving sterylglucosides derived from industrial waste sources, contributing to the evaluation of their safety profiles and potential applications in biomedical and pharmaceutical research. Data quality: Experiments were carried out with replicates (n = 3 or 2). For the controls of the in vitro and in vivo experiments, solvents were used as vehicles in the absence of sterylglucosides. (2024-06-30) Introducción: Este conjunto de datos compila información experimental sobre la recuperación de esterilglucósidos a partir de precipitados de tanques de biodiesel. Incluye datos sobre la bioactividad de los compuestos aislados (base de datos ChEMBL), mediciones de pureza (RMN cuantitativa), y ensayos de toxicidad en células (Huh7) y en ratones machos (C57BL/6). El presente conjunto de datos se centra en la revisión de la actividad biológica previamente reportada de cada uno de los tres compuestos aislados como mezcla (beta-sitosterglucósido:estigmasterglucósido:campesterglucósido en una proporción 2:1:1), seguida por la medición de la pureza de la mezcla y la posterior evaluación de su toxicidad en una línea celular y en ratones. Información metodológica: Origen de la muestra: La muestra de fondos de tanques de biodiesel fue provista por UnitecBio (https://unitecbio.com.ar/) en 2015. Procedimiento de aislamiento y purificación: Se realizaron dos lavados consecutivos (con hexano y metanol, respectivamente) para eliminar el biodiesel y los componentes minoritarios remanentes. Luego, los esterilglucósidos se recuperaron por filtración y se secaron hasta alcanzar un peso constante. La identidad de los esterilglucósidos fue confirmada mediante espectroscopía de resonancia magnética nuclear de protón (¹H) y carbono (¹³C), además de experimentos bidimensionales de RMN, es decir, espectroscopía de correlación (COSY), coherencia cuántica simple heteronuclear (HSQC) y correlación de múltiples enlaces heteronucleares (HMBC). Los espectros se adquirieron en un espectrómetro Bruker Avance II 300 MHz (75.13 MHz), utilizando CDCl₃ como disolvente, y se procesaron con el programa Bruker TopSpin 4.4.1. Determinación de la pureza: A la mezcla aislada se le adicinó el estándar interno 4-metoxifenol. Luego se derivatizó la mezcla por acetilación y se registraron espectros de RMN de ¹H (128 escaneos). Los espectros se adquirieron en un Bruker Avance II 300 MHz (75.13 MHz) utilizando CDCl₃ como disolvente y se procesaron con el programa Bruker TopSpin 4.4.1. Evaluación de bioactividad reportada: Se realizó una búsqueda de las bioactividades de los compuestos en la mezcla en la base de datos ChEMBL35 el 30 de junio de 2025. Se utilizaron los SMILES correspondientes como entrada en el motor de búsqueda avanzada de ChEMBL. Pruebas de solubilidad: Los esterilglucósidos se suspendieron en varios solventes o mezclas de solventes en tubos con tapa a rosca. Las muestras se calentaron a 40 °C con agitación orbital (400 rpm, 5 min) utilizando un termomezclador y se inspeccionaron visualmente para verificar la presencia de material no disuelto. La solubilidad se evaluó mediante el efecto Tyndall con un láser rojo. En caso de observarse insolubilidad o solubilidad parcial, se añadió disolvente adicional y se repitió el procedimiento. En ciertos casos se aplicó tratamiento ultrasónico (20 min, 40 °C) para mejorar la disolución. Ensayos de toxicidad: La citotoxicidad in vitro se evaluó utilizando células de hepatocarcinoma Huh7 expuestas a concentraciones crecientes de esterilglucósidos durante 72 horas. Para la evaluación in vivo, los compuestos se administraron por vía oral a ratones (n = 11; 2 por grupo tratado, 3 para el grupo control) en un rango de 25–200 mg/kg/día durante 21 días. Se midieron marcadores bioquímicos de función hepática (GOT, GPT) y parámetros metabólicos (glucosa, colesterol, TAGs) tras la eutanasia. Todos los procedimientos con animales se realizaron de acuerdo con el Reglamento para el Cuidado y Uso de Animales de Laboratorio y fueron aprobados por el Comité Institucional para el Cuidado y Uso de Animales de Laboratorio (CICUAL) de la Universidad Nacional de Rosario (UNR), Argentina. Contenido del conjunto de datos: Los archivos del conjunto de datos están organizados en cuatro carpetas principales según el tipo de análisis realizado. Sterylglucosides_NMR_experiments: Contiene los espectros de RMN utilizados para determinar la estructura de la mezcla aislada. Incluye archivos comprimidos con los siguientes datos espectrales: Sterylglucosides_13C_spectrum.zip Sterylglucosides_1H_spectrum.zip Sterylglucosides_COSY_spectrum.zip Sterylglucosides_HMBC_spectrum.zip Sterylglucosides_HSQC_spectrum.zip Los espectros de RMN fueron adquiridos en un Bruker Avance II 300 MHz (75.13 MHz) utilizando CDCl₃ como disolvente. Los desplazamientos químicos (δ) se reportan en ppm desde tetrametilsilano y las constantes de acoplamiento en hercios (Hz). Todos los espectros fueron referenciados al solvente no deuterado residual como referencia interna. El procesamiento se realizó con el software Bruker TopSpin 4.4.1. Sterylglucosides_purity_determination: Contiene los espectros de RMN utilizados para determinar la pureza de la mezcla aislada. Incluye archivos comprimidos con los siguientes datos espectrales: Entry_1_q1HRMN_spectrum.zip Entry_2_q1HRMN_spectrum.zip Entry_3_q1HRMN_spectrum.zip.zip Las señales correspondientes a los protones aromáticos del acetato de 4-metoxifenilo (7.1–6.9 ppm, dd, 4H) y al protón unido al carbono 6 (5.42 ppm, m, 1H) se integraron entre sí para determinar la pureza de la muestra. Los espectros se procesaron con el programa Bruker TopSpin 4.4.1. También contiene los datos procesados para la determinación de pureza en el siguiente archivo: Sterylglucosides_purity_determination-1.tab Sterylglucosides_reported_activities_in_ChEMBL: Contiene los resultados de las búsquedas de bioactividad por estructura en la base de datos ChEMBL. Cada una de las tres estructuras fue utilizada como entrada en el buscador avanzado de ChEMBL (https://www.ebi.ac.uk/chembl/) usando la opción “chemical search” -> “SIMILARITY>95%”. Se obtuvieron tres entradas para el beta-sitosterilglucósido, una para el estigmasterilglucósido y ninguna para el campesterilglucósido. Cada entrada se presenta en una hoja separada indicando el ID correspondiente de ChEMBL precedido por “B” para beta-sitosterilglucósido y “S” para estigmasterilglucósido en el siguiente archivo: Carlucci_et_al_Sterylglucosides_activities_ChEMBL.tab Sterylglucosides_toxicity_assays: Compila los datos experimentales de toxicidad obtenidos mediante ensayos in vitro en células Huh7 y estudios in vivo en ratones C57BL/6. Los datos están incluidos en el siguiente archivo: Carlucci_et_al_Sterylglucosides_toxicity_cells_mice.tab Los resultados de solubilidad y del ensayo MTT están resumidos para los vehículos acetona y DMSO en la Hoja 1. Los datos crudos de UV-vis y los porcentajes de viabilidad para los ensayos MTT (control y con SGs) se detallan en las Hojas 2–5. Los resultados de peso corporal (BW) y peso hepático (LW) de los ratones se incluyen en la Hoja 6. Los ensayos metabólicos en plasma y tejidos (datos crudos incluidos) se encuentran en las Hojas 7–11 (TG y colesterol, glucemia, GOT, GPT y WP MTP, respectivamente). Además, los resultados del análisis de varianza se encuentran en los siguientes archivos: Carlucci_et_al_Sterylglucosides_toxicity_cells_ANOVA.pzfx Carlucci_et_al_Sterylglucosides_toxicity_mice_ANOVA.pzfx Valor de los datos: La importancia general de este conjunto de datos radica en la revisión de las actividades biológicas reportadas de los esterilglucósidos y en la evaluación de su pureza y toxicidad cuando son aislados de depósitos del fondo de tanques de biodiesel. Ofrece información experimental valiosa para investigadores en las áreas de química de productos naturales, toxicología y bioactividad, al proporcionar evidencia que destaca el comportamiento no tóxico de una mezcla de esterilglucósidos en modelos in vitro (células Huh7) e in vivo (ratones C57BL/6). Se re-evaluaron sistemáticamente las actividades biológicas del β-sitosterglucósido, estigmasterglucósido y campesterglucósido a partir de datos existentes. Se confirmó la pureza e integridad estructural de la mezcla aislada. Se establecieron perfiles de solubilidad en diferentes disolventes para respaldar aplicaciones futuras. Las evaluaciones toxicológicas no mostraron efectos adversos significativos en células hepáticas humanas ni en ratones. La identificación estructural fue consistente con los datos de RMN previamente reportados. Este conjunto de datos puede resultar especialmente útil para estudios sobre esterilglucósidos derivados de fuentes de desecho industrial, contribuyendo a la evaluación de su perfil de seguridad y potenciales aplicaciones en investigación biomédica y farmacéutica. Calidad de los datos: Los experimentos se realizaron con réplicas (n = 3 o 2). Para los controles de los experimentos in vitro e in vivo, se utilizaron los solventes empleados como vehículos en ausencia de esterilglucósidos. (2024-06-30)
Subject	Chemistry
Keyword	Sterylglucosides Esterilglucósidos Glicósidos (DeCS) https://decs.bvsalud.org/es/ths/resource/?id=6169&filter=ths_termall&q=Glycosides Esteroles (DeCS) https://decs.bvsalud.org/es/ths/resource/?id=13647&filter=ths_termall&q=Sterols Biocombustibles (DeCS) https://decs.bvsalud.org/es/ths/resource/?id=53663&filter=ths_termall&q=Biofuels Glycosides (MeSH) https://www.ncbi.nlm.nih.gov/mesh/68006027 Biofuels (MeSH) https://www.ncbi.nlm.nih.gov/mesh/?term=biodiesel Medidas de Toxicidad (DeCS) https://decs.bvsalud.org/es/ths/resource/?id=35512&filter=ths_termall&q=toxicidad Toxicity Tests (MeSH) https://www.ncbi.nlm.nih.gov/mesh/68018675 Espectroscopía de Resonancia Magnética (DeCS) https://decs.bvsalud.org/es/ths/resource/?id=23405&filter=ths_termall&q=Espectroscop%C3%ADa%20de%20Resonancia%20Magn%C3%A9tica Magnetic Resonance Spectroscopy (MeSH) https://www.ncbi.nlm.nih.gov/mesh/68009682
Topic Classification	Biotecnología industrial (FORD) https://purl.org/becyt/ford/2.9 Ciencias químicas (FORD) https://purl.org/becyt/ford/1.4
Related Publication	Carlucci, R. (2024). Esterilglucósidos, subproductos de la producción de biodiesel, como una nueva materia prima industrial (Tesis de doctorado, Universidad Nacional de Rosario) handle: 2133/28805 https://hdl.handle.net/2133/28805
Notes	Los datos generados en este dataset se encuentran relacionados a la tesis del Dr. Renzo Carlucci, llevada a cabo entre los años 2019-2024, la cual se encuentra publicada en el repositorio hipermedial de la UNR
Language	English; Spanish, Castilian
Producer	Facultad de Ciencias Bioquímicas y Farmacéuticas (Universidad Nacional de Rosario) (FBIOyF UNR) https://www.fbioyf.unr.edu.ar Instituto de Química Rosario (Consejo Nacional de Investigaciones Científicas y Técnicas) (IQUIR CONICET) https://www.iquir-conicet.gov.ar
Production Date	2024
Production Place	Instituto de Química Rosario - Instituto de Fisiología Experimental
Contributor	Research Group : Ariel Quiroga Researcher : Carla Comanzo
Grant Information	Consejo Nacional de Investigaciones Científicas y Técnicas: PIP (2021–2023) 11220200101045CO Consejo Nacional de Investigaciones Científicas y Técnicas: Beca Interna Doctoral Temas Estratégicos RESOL-2018- 2686-APN-DIR#CONICET Universidad Nacional de Rosario: 80020190300101UR
Depositor	Carlucci, Renzo
Deposit Date	2024-11-01
Date of Collection	Start: 2019-04-01 ; End: 2024-06-30
Kind of Data	Experimental data; Spectroscopic data; Numerical data
Software	Microsoft 365, Version: 16.0.13901.20462 Bruker TopSpin, Version: 4.4.1 GraphPad Prism, Version: 8.0.2
Data Sources	ChEMBL35
Characteristic of Sources Noted	Bioactivities reported in ChEMBL from scientific publications and assay sets. -- Bioactividades reportadas en ChEMBL a partir de publicaciones científicas y conjuntos de ensayos.
Documentation and Access to Sources	https://www.ebi.ac.uk/chembl/ (free access)

Life Sciences Metadata

Design Type	Parallel Group Design
Organism	Mus musculus; Other
Other Organism	hepatocyte-derived carcinoma cell line Huh7
Measurement Type	Other
Other Measurement Type	susceptibilidad a compuesto
Technology Type	culture based drug susceptibility testing, three or more concentrations (minimium inhibitory concentration measurement); Other
Other Technology Type	prueba de sensibilidad a compuesto basada en supervicencia animal
Other Technology Platform	Bruker Avance II 300 MHz (75.13 MHz)
Cell Type	Huh7

Dataset Terms

License/Data Use Agreement

Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation shown on the dataset page.

Creative Commons Attribution 4.0 International License. CC BY 4.0

Dataset Version	Summary	Contributors	Published on
No records found.

Edit File

This file has already been deleted (or replaced) in the current version. It may not be edited.

Restrict Files

Restricting limits access to published files. You can add or edit Terms of Access for Restricted Files and allow people to Request Access to those files.

Terms of Access for Restricted Files

Request Access

Enable access request

Edit Embargo

The selected file or files have already been published. Contact an administrator to change the embargo date or reason of the file or files.

Delete Files

The file will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Select File(s)

Please select one or more files.

Share Dataset

Share this dataset on your favorite social media networks.

Dataset Citations

Citations for this dataset are retrieved from Crossref via DataCite using Make Data Count standards. For more information about dataset metrics, please refer to the User Guide.

Sorry, no citations were found.

Restricted Files Selected

The selected file(s) may not be downloaded because you have not been granted access.

Download Options

The files selected are too large to download as a ZIP.

You can select individual files that are below the 100.0 MB download limit from the files table, or use the Data Access API for programmatic access to the files.

Select File(s)

Please select a file or files to be downloaded.

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Click Continue to download the files you have access to download.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Unpublished Dataset Private URL

Private URL can only be used with unpublished versions of datasets.

Unpublished Dataset Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your unpublished dataset.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Compute

This dataset contains restricted files you may not compute on because you have not been granted access.

Deaccession Dataset

Are you sure you want to deaccession? The selected version(s) will no longer be viewable by the public.

Deaccession Dataset

Are you sure you want to deaccession this dataset? It will no longer be viewable by the public.

Version Differences Details

Please select two versions to view the differences.

Version Differences Details

Version:
Last Updated:

Select File(s)

Please select a file or files for access request.

Select File(s)

Embargoed files cannot be accessed. Please select an unembargoed file or files for your access request.

Edit Tags

Select existing file tags or create new tags to describe your files. Each file can have more than one tag.

Request Access

You need to Sign Up or Log In to request access.

Dataset Terms

This dataset is made available under the following terms. Please confirm and/or complete the information needed below in order to continue.

License/Data Use Agreement

Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation shown on the dataset page.

Creative Commons Attribution 4.0 International License. CC BY 4.0

Preview Guestbook

Upon downloading files the guestbook asks for the following information.

Guestbook Name

Collected Data

Account Information

Package File Download

Use the Download URL in a Wget command or a download manager to download this package file. Download via web browser is not recommended. User Guide - Downloading a Dataverse Package via URL

Download URL

https://dataverse.unr.edu.ar/api/access/datafile/

Request Access

Please confirm and/or complete the information needed below in order to request access to files in this dataset.

Compute Batch

Clear Batch

Dataset	Dataset Persistent ID	Change Compute Batch

Compute Batch

Submit for Review

You will not be able to make changes to this dataset while it is in review.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Minor Release (1.1)

Major Release (2.0)

License/Data Use Agreement

Creative Commons Attribution 4.0 International License. CC BY 4.0

License Description

Creative Commons Attribution 4.0 International License.

Publish Dataset

This dataset cannot be published until Facultad de Ciencias Bioquímicas y Farmacéuticas is published by its administrator.

Publish Dataset

This dataset cannot be published until Facultad de Ciencias Bioquímicas y Farmacéuticas and RDA UNR are published.

Return to Author

Return this dataset to contributor for modification.