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 |
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 |
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 |
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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