General Characteristics
| NatID | 141 |
| Common Name | Aristololactam DII |
| Molecular Formula | C17H11NO5 |
| Chemical Class | Phenanthrenes and derivatives > Phenanthrols |
| Molecular Weight | 309.064 g/mol |
| Other names |
Representations
| Smiles | COc1c(C(=O)O)c(O)c2c3c(cc4ccccc4c13)NC2=O |
| Inchi | InChI=1S/C17H11NO5/c1-23-15-10-8-5-3-2-4-7(8)6-9-11(10)12(16(20)18-9)14(19)13(15)17(21)22/h2-6,19H,1H3,(H,18,20)(H,21,22) |
| Inchi Key | ACJLYSKHXRZGJC-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.97 |
| TPSA | 95.86 |
| HBD | 3 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 3 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9813 | 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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