General Characteristics
| NatID | 152 |
| Common Name | Aristolochic acid VIa |
| Molecular Formula | C17H11NO8 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 357.048 g/mol |
| Other names |
Representations
| Smiles | COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)c(O)c3c(c12)OCO3 |
| Inchi | InChI=1S/C17H11NO8/c1-24-10-4-2-3-7-8(10)5-9(18(22)23)12-11(7)15-16(26-6-25-15)14(19)13(12)17(20)21/h2-5,19H,6H2,1H3,(H,20,21) |
| Inchi Key | ZLAYZZFNRRNYGF-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.04 |
| TPSA | 128.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9811 | 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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