General Characteristics
| NatID | 1167 |
| Common Name | NatID_1167 |
| Molecular Formula | C15H16O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 292.095 g/mol |
| Other names |
Representations
| Smiles | COc1cc2oc(=O)ccc2c2c1OCC(C(C)(C)O)O2 |
| Inchi | InChI=1S/C15H16O6/c1-15(2,17)11-7-19-14-10(18-3)6-9-8(13(14)21-11)4-5-12(16)20-9/h4-6,11,17H,7H2,1-3H3 |
| Inchi Key | ZEHRIDOUICKLRZ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.71 |
| TPSA | 78.13 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9392 | Pterocaulon virgatum | No | Very High | Debenedetti, S. L., Tehrani, K. A., van Puyvelde, L., & de Kimpe, N. (1999). Isopurpurasol, a coumarin from Pterocaulon virgatum. Phytochemistry, 51(5), 701–703. https://doi.org/10.1016/s0031-9422(99)00087-4 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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