Características Generales
| NatID | 236 |
| Nombre Común | 13-Hydroxy-4β,15H-a-selinen-2-one |
| Fórmula Molecular | C15H24O2 |
| Tipo Químico | Prenol lipids > Sesquiterpenoids |
| Peso Molecular | 236.178 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C(CO)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1 |
| Inchi | InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h10,12,14,16H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m1/s1 |
| Inchi Key | KWQWQCHDXMJMAX-DWZYQQQCSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.96 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 0 |
| Átomos pesados | 17 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9336 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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