Características Generales
| NatID | 1275 |
| Nombre Común | NatID_1275 |
| Fórmula Molecular | C28H32O16 |
| Tipo Químico | Flavonoids > Flavonoid glycosides |
| Peso Molecular | 624.169 g/mol |
| Otros nombres |
Representaciones
| Smiles | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 |
| Inchi Key | UIDGLYUNOUKLBM-GEBJFKNCSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | -1.38 |
| TPSA | 258.43 |
| HBD | 9 |
| HBA | 16 |
| Enlaces Rotables | 7 |
| Anillos aromáticos | 3 |
| Átomos pesados | 44 |
| Carbociclos Aromáticos | 2 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 16 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9567 | 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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