General Characteristics
| NatID | 142 |
| Common Name | Aristololactam DIII |
| Molecular Formula | C18H13NO6 |
| Chemical Class | Phenanthrenes and derivatives > Phenanthrols |
| Molecular Weight | 339.074 g/mol |
| Other names |
Representations
| Smiles | COc1ccc2cc3c4c(c(O)c(C(=O)O)c(OC)c4c2c1)C(=O)N3 |
| Inchi | InChI=1S/C18H13NO6/c1-24-8-4-3-7-5-10-12-11(9(7)6-8)16(25-2)14(18(22)23)15(20)13(12)17(21)19-10/h3-6,20H,1-2H3,(H,19,21)(H,22,23) |
| Inchi Key | UWVBOIQEJURABM-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.98 |
| TPSA | 105.09 |
| HBD | 3 |
| HBA | 5 |
| 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 |
|---|---|---|---|---|
| 9814 | 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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