Características Generales
| NatID | 1561 |
| Nombre Común | NatID_1561 |
| Fórmula Molecular | C28H48O |
| Tipo Químico | Steroids and steroid derivatives > Ergostane steroids |
| Peso Molecular | 400.371 g/mol |
| Otros nombres | 474-62-4 |
Representaciones
| Smiles | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
| Inchi | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Inchi Key | SGNBVLSWZMBQTH-PODYLUTMSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 7.63 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 29 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10243 | Bauhinia forficata subsp. pruinosa | No | Low | Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028 |
| 10302 | Senecio viravira | No | Low | Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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