General Characteristics
| NatID | 146 |
| Common Name | Aristolochic acid IV |
| Molecular Formula | C18H13NO8 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 371.064 g/mol |
| Other names |
Representations
| Smiles | COc1cc(OC)c2cc([N+](=O)[O-])c3c(C(=O)O)cc4c(c3c2c1)OCO4 |
| Inchi | InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21) |
| Inchi Key | GYBINMVKWZEICQ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.35 |
| TPSA | 117.36 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9806 | 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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