NatID | 155 |
Nombre Común | Aristolochic Acid IV Methyl Ester |
Fórmula Molecular | C19H15NO8 |
Tipo Químico | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
Peso Molecular | 385.080 g/mol |
Otros nombres |
Smiles | COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cc(OC)cc13)OCO2 |
Inchi | InChI=1S/C19H15NO8/c1-24-9-4-11-10(14(5-9)25-2)6-13(20(22)23)16-12(19(21)26-3)7-15-18(17(11)16)28-8-27-15/h4-7H,8H2,1-3H3 |
Inchi Key | ZBPXXSGUWSGXMY-UHFFFAOYSA-N |
Estructura 3D |
clogP | 3.43 |
TPSA | 106.36 |
HBD | 0 |
HBA | 8 |
Enlaces Rotables | 4 |
Anillos aromáticos | 3 |
Átomos pesados | 28 |
Carbociclos Aromáticos | 3 |
Heterociclos Aromáticos | 0 |
Número de NO | 9 |
EID | Fuente | Semisintético? | Confidence level | Referencias |
---|---|---|---|---|
9807 | 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 |
---|---|---|---|---|
Loading... |