General Characteristics
| NatID | 85 |
| Common Name | 5-Hydroxy-6,7-methylenedioxycoumarin |
| Molecular Formula | C10H6O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 206.022 g/mol |
| Other names |
Representations
| Smiles | O=c1ccc2c(O)c3c(cc2o1)OCO3 |
| Inchi | InChI=1S/C10H6O5/c11-8-2-1-5-6(15-8)3-7-10(9(5)12)14-4-13-7/h1-3,12H,4H2 |
| Inchi Key | CUCANHJJZRRISJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.23 |
| TPSA | 68.90 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 15 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9921 | Pterocaulon virgatum | No | High | Maes, D., Debenedetti, S., & De Kimpe, N. (2006). New coumarins from Pterocaulon virgatum (L.) DC. Biochemical Systematics and Ecology, 34(2), 165–169. https://doi.org/10.1016/j.bse.2005.09.001 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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