Características Generales
| NatID | 1120 |
| Nombre Común | NatID_1120 |
| Fórmula Molecular | C17H26O6 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 326.173 g/mol |
| Otros nombres |
Representaciones
| Smiles | COC[C@@H]1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)OC)[C@@]2(C)O |
| Inchi | InChI=1S/C17H26O6/c1-10-5-6-11-12(9-21-3)16(19)23-15(11)17(2,20)13(10)7-8-14(18)22-4/h11-12,15,20H,5-9H2,1-4H3/t11-,12-,15+,17+/m0/s1 |
| Inchi Key | BBGRWMLKISUULX-ZILJWTLNSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.61 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 23 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9301 | Ambrosia artemisiifolia var. elatior | No | Unknown | Silva, G. L., Oberti, J. C., & Herz, W. (1992). Sesquiterpene lactones and other constituents of argentine Ambrosia species. Phytochemistry, 31(3), 859–861. https://doi.org/10.1016/0031-9422(92)80029-e |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||