Características Generales
| NatID | 990 |
| Nombre Común | NatID_990 |
| Fórmula Molecular | C12H20O2 |
| Tipo Químico | Fatty Acyls > Fatty alcohol esters |
| Peso Molecular | 196.146 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC(=O)OC/C=C(/C)CCC=C(C)C |
| Inchi | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- |
| Inchi Key | HIGQPQRQIQDZMP-FLIBITNWSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.24 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 14 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9088 | 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 |
| 9422 | Helenium argentinum | No | Very High | Zunino, M. P., Newton, M. N., Maestri, D. M., Zygadlo, J. A., & Espinar, L. A. (1998). Essential Oil ofHelenium argentinumAriza. Journal of Essential Oil Research, 10(6), 651–653. https://doi.org/10.1080/10412905.1998.9700999 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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