Características Generales
| NatID | 1302 |
| Nombre Común | NatID_1302 |
| Fórmula Molecular | C22H28O8 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 420.178 g/mol |
| Otros nombres |
Representaciones
| Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 |
| Inchi | InChI=1S/C22H28O8/c1-6-12(2)20(25)29-17-9-13(3)16(24)7-8-22(5,27)10-18-19(17)15(21(26)30-18)11-28-14(4)23/h6,10,13,17,27H,7-9,11H2,1-5H3/b12-6+,18-10?/t13-,17+,22-/m1/s1 |
| Inchi Key | UQNUAHKGWOULCC-WXMJITHASA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.30 |
| TPSA | 116.20 |
| HBD | 1 |
| HBA | 8 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 30 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 8 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9612 | Vernonanthura nudiflora | No | Unknown | Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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