General Characteristics
| NatID | 99 |
| Common Name | 5-(2’-Hidroxyethoxy)-6,7-methylenedioxycoumarin |
| Molecular Formula | C12H10O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 250.048 g/mol |
| Other names |
Representations
| Smiles | O=c1ccc2c(OCCO)c3c(cc2o1)OCO3 |
| Inchi | InChI=1S/C12H10O6/c13-3-4-15-11-7-1-2-10(14)18-8(7)5-9-12(11)17-6-16-9/h1-2,5,13H,3-4,6H2 |
| Inchi Key | CSXXAOZXMKFXOO-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.89 |
| TPSA | 78.13 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9939 | 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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