General Characteristics
2D structure
NatID 478
Common Name 6-(1,1-Dimethyl-2-propenyl)-7-hydroxycoumarin
Molecular Formula C14H14O3
Chemical Class Coumarins and derivatives > Hydroxycoumarins
Molecular Weight 230.094 g/mol
Other names

 

Representations
Smiles C=CC(C)(C)c1cc2ccc(=O)oc2cc1O
Inchi InChI=1S/C14H14O3/c1-4-14(2,3)10-7-9-5-6-13(16)17-12(9)8-11(10)15/h4-8,15H,1H2,2-3H3
Inchi Key QUOOSEMMHUONJL-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.96
TPSA 50.44
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 17
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9937 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