Características Generales
| NatID | 1686 |
| Nombre Común | NatID_1686 |
| Fórmula Molecular | C27H44O |
| Tipo Químico | Steroids and steroid derivatives > Cholestane steroids |
| Peso Molecular | 384.339 g/mol |
| Otros nombres | 34347-28-9 |
Representaciones
| Smiles | CC(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/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| Inchi Key | UPGTYLFCVNHBTN-OFAYOZIESA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 7.16 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 28 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10405 | 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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