Características Generales
| NatID | 1254 |
| Nombre Común | NatID_1254 |
| Fórmula Molecular | C15H22O4 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 266.152 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC1=CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,13-,15-/m0/s1 |
| Inchi Key | GSNMNPBWIVTHHA-VDFNCFKPSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.26 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 4 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 19 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9544 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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