Características Generales
| NatID | 1286 |
| Nombre Común | NatID_1286 |
| Fórmula Molecular | C16H22O11 |
| Tipo Químico | Prenol lipids > Terpene glycosides |
| Peso Molecular | 390.116 g/mol |
| Otros nombres |
Representaciones
| Smiles | O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O |
| Inchi | InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10-,11+,12-,14+,15+,16+/m1/s1 |
| Inchi Key | KKGHSVKNCUMEEN-XKUHUSTMSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | -3.20 |
| TPSA | 186.37 |
| HBD | 7 |
| HBA | 10 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 27 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 11 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9579 | 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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