General Characteristics
2D structure
NatID 99
Common Name 5-(2’-Hidroxyethoxy)-6,7-methylenedioxycoumarin
Molecular Formula C12H10O6
Chemical Class Coumarins and derivatives
Molecular Weight 250.048 g/mol
Other names

 

Representations
Smiles O=c1ccc2c(OCCO)c3c(cc2o1)OCO3
Inchi InChI=1S/C12H10O6/c13-3-4-15-11-7-1-2-10(14)18-8(7)5-9-12(11)17-6-16-9/h1-2,5,13H,3-4,6H2
Inchi Key CSXXAOZXMKFXOO-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 0.89
TPSA 78.13
HBD 1
HBA 6
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9939 Pterocaulon polystachyum No High Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365

 

Bioassay ID NPASS ID Target Activity type Activity