General Characteristics
| NatID | 98 |
| Common Name | 6-Methoxy-7-(2’-hydroxyethoxy)-coumarin |
| Molecular Formula | C12H12O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 236.068 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2cc1OCCO |
| Inchi | InChI=1S/C12H12O5/c1-15-10-6-8-2-3-12(14)17-9(8)7-11(10)16-5-4-13/h2-3,6-7,13H,4-5H2,1H3 |
| Inchi Key | FKPQJOGPSWNIAR-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.17 |
| TPSA | 68.90 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9942 | 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 |
|---|---|---|---|---|
| Loading... | ||||