General Characteristics
| NatID | 143 |
| Common Name | Aristolochic acid I |
| Molecular Formula | C17H11NO7 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 341.054 g/mol |
| Other names |
Representations
| Smiles | COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 |
| Inchi | InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) |
| Inchi Key | BBFQZRXNYIEMAW-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.34 |
| TPSA | 108.13 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9798 | 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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