General Characteristics
2D structure
NatID 89
Common Name Prenyletin
Molecular Formula C14H14O4
Chemical Class Coumarins and derivatives > Hydroxycoumarins
Molecular Weight 246.089 g/mol
Other names

 

Representations
Smiles CC(C)=CCOc1cc2oc(=O)ccc2cc1O
Inchi InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3
Inchi Key AWEFUQDNSBBNCR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.84
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9949 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