Características Generales
| NatID | 1759 |
| Nombre Común | NatID_1759 |
| Fórmula Molecular | C28H36O5 |
| Tipo Químico | Steroids and steroid derivatives > Steroid lactones |
| Peso Molecular | 452.256 g/mol |
| Otros nombres | 951683-19-5 |
Representaciones
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1 |
| Inchi | InChI=1S/C28H36O5/c1-15-13-22(33-25(31)16(15)2)17(3)28(32)12-11-20-19-10-9-18-7-6-8-23(29)26(18,4)21(19)14-24(30)27(20,28)5/h6,8-9,17,19-22,32H,7,10-14H2,1-5H3/t17-,19+,20+,21+,22-,26+,27-,28-/m1/s1 |
| Inchi Key | LODKXOXSZZXSNX-XUYMRLARSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 4.49 |
| TPSA | 80.67 |
| HBD | 1 |
| HBA | 5 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 0 |
| Átomos pesados | 33 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10483 | 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... | ||||