Características Generales
| NatID | 1249 |
| Nombre Común | NatID_1249 |
| Fórmula Molecular | C20H22O6 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 358.142 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)c3ccoc3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 |
| Inchi | InChI=1S/C20H22O6/c1-10-4-5-14(21)20(3)8-13(25-19(23)12-6-7-24-9-12)15-11(2)18(22)26-17(15)16(10)20/h6-7,9,13-17,21H,1-2,4-5,8H2,3H3/t13-,14-,15-,16-,17+,20+/m1/s1 |
| Inchi Key | PZMZRZKAQJRRLX-LQAKBWQZSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.64 |
| TPSA | 85.97 |
| HBD | 1 |
| HBA | 6 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 1 |
| Átomos pesados | 26 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9539 | 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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