Características Generales
| NatID | 150 |
| Nombre Común | Aristolochic acid IVa |
| Fórmula Molecular | C17H11NO8 |
| Tipo Químico | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Peso Molecular | 357.048 g/mol |
| Otros nombres |
Representaciones
| Smiles | COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 |
| Inchi | InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21) |
| Inchi Key | PADIFGYTAXNCRK-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.04 |
| TPSA | 128.36 |
| HBD | 2 |
| HBA | 7 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 3 |
| Átomos pesados | 26 |
| Carbociclos Aromáticos | 3 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 9 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9808 | Aristolochia argentina | No | High | Priestap, H. A. (1987). Minor aristolochic acids from Aristolochia argentina and mass spectral analysis of aristolochic acids. Phytochemistry, 26(2), 518–529. https://doi.org/10.1016/s0031-9422(00)81447-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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