General Characteristics
| NatID | 160 |
| Common Name | Aristololactam CIII |
| Molecular Formula | C19H17NO5 |
| Chemical Class | Aristolactams |
| Molecular Weight | 339.111 g/mol |
| Other names |
Representations
| Smiles | COc1ccc2cc3c4c(c(CO)c(OC)c(OC)c4c2c1)C(=O)N3 |
| Inchi | InChI=1S/C19H17NO5/c1-23-10-5-4-9-6-13-16-14(11(9)7-10)18(25-3)17(24-2)12(8-21)15(16)19(22)20-13/h4-7,21H,8H2,1-3H3,(H,20,22) |
| Inchi Key | SEFRVZVTQHSNOP-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.08 |
| TPSA | 77.02 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10004 | 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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