General Characteristics
2D structure
NatID 98
Common Name 6-Methoxy-7-(2’-hydroxyethoxy)-coumarin
Molecular Formula C12H12O5
Chemical Class Coumarins and derivatives
Molecular Weight 236.068 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OCCO
Inchi InChI=1S/C12H12O5/c1-15-10-6-8-2-3-12(14)17-9(8)7-11(10)16-5-4-13/h2-3,6-7,13H,4-5H2,1H3
Inchi Key FKPQJOGPSWNIAR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.17
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 17
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9942 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