General Characteristics
| NatID | 154 |
| Common Name | Aristolochic Acid I Methyl Ester |
| Molecular Formula | C18H13NO7 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 355.069 g/mol |
| Other names |
Representations
| Smiles | COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2 |
| Inchi | InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3 |
| Inchi Key | RZUABJWVTLHGHJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.43 |
| TPSA | 97.13 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9799 | 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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