Características Generales
| NatID | 1271 |
| Nombre Común | NatID_1271 |
| Fórmula Molecular | C7H12O6 |
| Tipo Químico | Organooxygen compounds > Alcohols and polyols |
| Peso Molecular | 192.063 g/mol |
| Otros nombres |
Representaciones
| Smiles | O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 |
| Inchi | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 |
| Inchi Key | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | -2.32 |
| TPSA | 118.22 |
| HBD | 5 |
| HBA | 5 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 0 |
| Átomos pesados | 13 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9563 | Aspidosperma quebracho-blanco | No | Very High | Cittadini, M. C., García-Estévez, I., Escribano-Bailón, M. T., Rivas-Gonzalo, J. C., Valentich, M. A., Repossi, G., & Soria, E. A. (2017). Modulation of Fatty Acids and Interleukin-6 in Glioma Cells by South American Tea Extracts and their Phenolic Compounds. Nutrition and Cancer, 70(2), 267–277. https://doi.org/10.1080/01635581.2018.1412484 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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