General Characteristics
| NatID | 1562 |
| Common Name | NatID_1562 |
| Molecular Formula | C7H7NO2 |
| Chemical Class | |
| Molecular Weight | 137.048 g/mol |
| Other names | 535-83-1 |
Representations
| Smiles | C[n+]1cccc(C(=O)[O-])c1 |
| Inchi | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 |
| Inchi Key | WWNNZCOKKKDOPX-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | -1.13 |
| TPSA | 44.01 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 10 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10244 | Bauhinia forficata subsp. pruinosa | No | Low | Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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