Características Generales
| NatID | 1408 |
| Nombre Común | NatID_1408 |
| Fórmula Molecular | C20H30O4 |
| Tipo Químico | Prenol lipids > Retinoids |
| Peso Molecular | 334.214 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC1=CCC2C(C)(CCC[C@@]2(C)C(=O)O)C1CC/C(C)=C\C(=O)O |
| Inchi | InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,12,15-16H,5-6,8-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12-/t15?,16?,19?,20-/m1/s1 |
| Inchi Key | UVDGMDXWVQHKDO-LKLYEADKSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 4.66 |
| TPSA | 74.60 |
| HBD | 2 |
| HBA | 2 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 24 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10031 | Baccharis tucumanensis | No | High | Tonn, C. E., Rossomando, P. C., & Giordano, O. S. (1982). Batudioic acid and flavonoids from Baccharis tucumanensis. Phytochemistry, 21(10), 2599–2600. https://doi.org/10.1016/0031-9422(82)85268-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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