Características Generales
| NatID | 1157 |
| Nombre Común | NatID_1157 |
| Fórmula Molecular | C30H50O3 |
| Tipo Químico | Prenol lipids > Triterpenoids |
| Peso Molecular | 458.376 g/mol |
| Otros nombres |
Representaciones
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)[C@@H](O)C[C@H]1C |
| Inchi | InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1 |
| Inchi Key | BEGONBGYCMTFIR-RZAVEIDBSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 5.97 |
| TPSA | 60.69 |
| HBD | 3 |
| HBA | 3 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 33 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9365 | Nardophyllum bryoides | No | Very High | Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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