General Characteristics
| NatID | 92 |
| Common Name | Ayapin |
| Molecular Formula | C10H6O4 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 190.027 g/mol |
| Other names |
Representations
| Smiles | O=c1ccc2cc3c(cc2o1)OCO3 |
| Inchi | InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 |
| Inchi Key | MLQTZXHZYMNZJE-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 48.67 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9943 | Pterocaulon polystachyum | No | High | Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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