Características Generales
| NatID | 1684 |
| Nombre Común | NatID_1684 |
| Fórmula Molecular | C28H46O |
| Tipo Químico | Steroids and steroid derivatives > Ergostane steroids |
| Peso Molecular | 398.355 g/mol |
| Otros nombres | 2638-57-5 |
Representaciones
| Smiles | CC(C)C(C)/C=C/[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/C28H46O/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/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Inchi Key | OILXMJHPFNGGTO-OAFVHITRSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 7.41 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 29 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10403 | Aulacomya atra | No | Low | Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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