General Characteristics
2D structure
NatID 100
Common Name 5-Hydroxy-6,7-methylene-dioxy-8-(3,3-dymethylallyl)-coumarin
Molecular Formula C15H14O5
Chemical Class Coumarins and derivatives
Molecular Weight 274.084 g/mol
Other names

 

Representations
Smiles CC(C)=CCc1c2c(c(O)c3ccc(=O)oc13)OCO2
Inchi InChI=1S/C15H14O5/c1-8(2)3-4-10-13-9(5-6-11(16)20-13)12(17)15-14(10)18-7-19-15/h3,5-6,17H,4,7H2,1-2H3
Inchi Key NUJIXGZJFZZNEJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.74
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9940 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