General Characteristics
| NatID | 156 |
| Common Name | Aristolochic Acid II Methyl Ester |
| Molecular Formula | C17H11NO6 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 325.059 g/mol |
| Other names |
Representations
| Smiles | COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2 |
| Inchi | InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3 |
| Inchi Key | RBGIJIJFPKZIDT-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.42 |
| TPSA | 87.90 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 3 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9802 | 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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