Características Generales
| NatID | 157 |
| Nombre Común | Aristolochic Acid III Methyl Ester |
| Fórmula Molecular | C18H13NO7 |
| Tipo Químico | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Peso Molecular | 355.069 g/mol |
| Otros nombres |
Representaciones
| Smiles | COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(OC)cc13)OCO2 |
| Inchi | InChI=1S/C18H13NO7/c1-23-10-4-3-9-5-13(19(21)22)15-12(18(20)24-2)7-14-17(26-8-25-14)16(15)11(9)6-10/h3-7H,8H2,1-2H3 |
| Inchi Key | AQYAIBIDJDKREW-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.43 |
| TPSA | 97.13 |
| HBD | 0 |
| HBA | 7 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 3 |
| Átomos pesados | 26 |
| Carbociclos Aromáticos | 3 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 8 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9804 | 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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