Características Generales
| NatID | 1245 |
| Nombre Común | NatID_1245 |
| Fórmula Molecular | C20H22O6 |
| Tipo Químico | Furanoid lignans |
| Peso Molecular | 358.142 g/mol |
| Otros nombres | 487-36-5 |
Representaciones
| Smiles | COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O |
| Inchi | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 |
| Inchi Key | HGXBRUKMWQGOIE-AFHBHXEDSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.19 |
| TPSA | 77.38 |
| HBD | 2 |
| HBA | 6 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 2 |
| Átomos pesados | 26 |
| Carbociclos Aromáticos | 2 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9534 | 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 |
| 10421 | Mikania saltensis | No | Low | Cuenca, M. D. R., Catalan, C. A. N., Díaz, J. G., & Herz, W. (1991). Monoterpenes and Lignans from Mikania saltensis. Journal of Natural Products, 54(4), 1162–1164. https://doi.org/10.1021/np50076a047 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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