Características Generales
| NatID | 55 |
| Nombre Común | Undefined (C3) |
| Fórmula Molecular | C19H22O6 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 346.142 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@]2(C=O)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12 |
| Inchi | InChI=1S/C19H22O6/c1-10(2)17(21)24-14-8-19(9-20)15(25-19)6-5-11(3)7-13-16(14)12(4)18(22)23-13/h7,9,13-16H,1,4-6,8H2,2-3H3/t13-,14+,15-,16-,19+/m1/s1 |
| Inchi Key | VKFNOYMEICLQER-INJPQVFBSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.04 |
| TPSA | 82.20 |
| HBD | 0 |
| HBA | 6 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 0 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9795 | Dimerostemma aspilioides | No | High | Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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