Características Generales
| NatID | 1002 |
| Nombre Común | NatID_1002 |
| Fórmula Molecular | C15H16O4 |
| Tipo Químico | Benzene and substituted derivatives > Acetophenones |
| Peso Molecular | 260.105 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(C)=O |
| Inchi | InChI=1S/C15H16O4/c1-8(2)14-15(18-10(4)17)12-7-11(9(3)16)5-6-13(12)19-14/h5-7,14-15H,1H2,2-4H3/t14-,15+/m0/s1 |
| Inchi Key | YBBZHQYJPSHIMD-LSDHHAIUSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.83 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 1 |
| Átomos pesados | 19 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9100 | Xenophyllum incisum | No | Very High | de Marchese, M. J. A., Heluani, C. S. de, Catalán, C. A. N., Griffin, C. A., Vaughn, J. B., & Herz, W. (2007). Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum. Biochemical Systematics and Ecology, 35(3), 169–175. https://doi.org/10.1016/j.bse.2006.10.006 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||