General Characteristics
| NatID | 478 |
| Common Name | 6-(1,1-Dimethyl-2-propenyl)-7-hydroxycoumarin |
| Molecular Formula | C14H14O3 |
| Chemical Class | Coumarins and derivatives > Hydroxycoumarins |
| Molecular Weight | 230.094 g/mol |
| Other names |
Representations
| Smiles | C=CC(C)(C)c1cc2ccc(=O)oc2cc1O |
| Inchi | InChI=1S/C14H14O3/c1-4-14(2,3)10-7-9-5-6-13(16)17-12(9)8-11(10)15/h4-8,15H,1H2,2-3H3 |
| Inchi Key | QUOOSEMMHUONJL-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.96 |
| TPSA | 50.44 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9937 | 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... | ||||