General Characteristics
| NatID | 1524 |
| Common Name | NatID_1524 |
| Molecular Formula | C9H6O2 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 146.037 g/mol |
| Other names | 91-64-5 |
Representations
| Smiles | O=c1ccc2ccccc2o1 |
| Inchi | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H |
| Inchi Key | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.79 |
| TPSA | 30.21 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 11 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10204 | Pterocaulon virgatum | No | Low | Debenedetti, S. L., Palacios, P. S., Nadinic, E. L., Coussio, J. D., De Kimpe, N., Boeykens, M., Feneau-Dupont, J., & Declercq, J.-P. (1994). 5-(3-Methyl-2-butenyloxy)-6,7-methylenedioxy-coumarin, a 5,6,7-Trioxygenated Coumarin from Pterocaulon virgatum. Journal of Natural Products, 57(11), 1539–1542. https://doi.org/10.1021/np50113a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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