Características Generales
| NatID | 1148 |
| Nombre Común | NatID_1148 |
| Fórmula Molecular | C20H26O9 |
| Tipo Químico | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Peso Molecular | 410.158 g/mol |
| Otros nombres |
Representaciones
| Smiles | CCC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 |
| Inchi | InChI=1S/C20H26O9/c1-5-15(22)27-14-9-19(4,24)20(25)7-6-18(3,29-20)8-13-16(14)12(17(23)28-13)10-26-11(2)21/h8,14,24-25H,5-7,9-10H2,1-4H3/b13-8+/t14-,18+,19+,20-/m0/s1 |
| Inchi Key | BEYJNYYINCSQJJ-JVYLMLIESA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.02 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 29 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 9 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9344 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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