Características Generales
| NatID | 1266 |
| Nombre Común | NatID_1266 |
| Fórmula Molecular | C20H24O5 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 344.162 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 |
| Inchi | InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9-,13-5+,15-8+/t16-,17-,18+/m1/s1 |
| Inchi Key | LLFFQXOEXCHHKX-LDSNZSSISA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.22 |
| TPSA | 69.67 |
| HBD | 0 |
| HBA | 5 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 0 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9556 | 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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