General Characteristics
2D structure
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