General Characteristics
2D structure
NatID 90
Common Name Prenyletin metil eter
Molecular Formula C15H16O4
Chemical Class Coumarins and derivatives
Molecular Weight 260.105 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OCC=C(C)C
Inchi InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3
Inchi Key ZLPLFUBVEZVYDX-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.15
TPSA 48.67
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 19
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9950 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