General Characteristics
2D structure
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