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
Is eRo5 No
Aromatic Rings 2
Heavy Atoms 11
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 2
Is bRo5 No

 

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