General Characteristics
| NatID | 159 |
| Common Name | Aristololactam CII |
| Molecular Formula | C18H15NO4 |
| Chemical Class | Aristolactams |
| Molecular Weight | 309.100 g/mol |
| Other names |
Representations
| Smiles | COc1c(CO)c2c3c(cc4ccccc4c3c1OC)NC2=O |
| Inchi | InChI=1S/C18H15NO4/c1-22-16-11(8-20)14-15-12(19-18(14)21)7-9-5-3-4-6-10(9)13(15)17(16)23-2/h3-7,20H,8H2,1-2H3,(H,19,21) |
| Inchi Key | MSBPHODHFHPMOB-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.07 |
| TPSA | 67.79 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10002 | 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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