Características Generales
| NatID | 1097 |
| Nombre Común | NatID_1097 |
| Fórmula Molecular | C15H24O2 |
| Tipo Químico | Prenol lipids > Sesquiterpenoids |
| Peso Molecular | 236.178 g/mol |
| Otros nombres | 155556-70-0 |
Representaciones
| Smiles | C[C@@H]1CC[C@]2(O)[C@H](C1=O)C(C)(C)C[C@H]1C[C@]12C |
| Inchi | InChI=1S/C15H24O2/c1-9-5-6-15(17)12(11(9)16)13(2,3)7-10-8-14(10,15)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12-,14-,15+/m1/s1 |
| Inchi Key | ARIMXCACVHKASK-CFEZUGBKSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.79 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 17 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9245 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 Catalán, C. A. N., de Lampasona, M. E. P., de Fenik, I. J. S., Cerda-García-Rojas, C. M., Mora-Pérez, Y., & Joseph-Nathan, P. (1994). Minor Constituents of Lippia integrifolia. Journal of Natural Products, 57(2), 206–210. https://doi.org/10.1021/np50104a002 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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