General Characteristics
| NatID | 158 |
| Common Name | O-ethyl-ester-Aristolochic acid II |
| Molecular Formula | C18H13NO6 |
| Chemical Class | Phenanthrenes and derivatives > Aristolochic acids and derivatives |
| Molecular Weight | 339.074 g/mol |
| Other names | O-ethyl-ester-Aristolochic acid II |
Representations
| Smiles | CCOC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2 |
| Inchi | InChI=1S/C18H13NO6/c1-2-23-18(20)12-8-14-17(25-9-24-14)16-11-6-4-3-5-10(11)7-13(15(12)16)19(21)22/h3-8H,2,9H2,1H3 |
| Inchi Key | XVQUXRYMTULQON-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.81 |
| TPSA | 87.90 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10003 | Aristolochia argentina | No | High | Priestap, H. A. (1989). 13C NMR spectroscopy of aristolochic acids and aristololactams. Magnetic Resonance in Chemistry, 27(5), 460–469. https://doi.org/10.1002/mrc.1260270508 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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