Características Generales
| NatID | 1760 |
| Nombre Común | NatID_1760 |
| Fórmula Molecular | C28H36O6 |
| Tipo Químico | Steroids and steroid derivatives > Steroid lactones |
| Peso Molecular | 468.251 g/mol |
| Otros nombres | 951755-47-8 |
Representaciones
| Smiles | CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C |
| Inchi | InChI=1S/C28H36O6/c1-15-13-27(33-23(30)16(15)2)17(3)26(31)12-11-20-19-10-9-18-7-6-8-22(29)24(18,4)21(19)14-28(32,34-27)25(20,26)5/h6,8-9,17,19-21,31-32H,7,10-14H2,1-5H3/t17-,19-,20-,21-,24-,25-,26+,27+,28-/m0/s1 |
| Inchi Key | DVAOZDXOONOKIG-WJKLUFFNSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.97 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 34 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10484 | Jaborosa kurtzii | No | Low | Ramacciotti, N. S., & Nicotra, V. E. (2007). Withanolides from Jaborosa kurtzii. Journal of Natural Products, 70(9), 1513–1515. https://doi.org/10.1021/np0701780 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||