General Characteristics
2D structure
NatID 1393
Common Name NatID_1393
Molecular Formula C15H16O5
Chemical Class Coumarins and derivatives
Molecular Weight 276.100 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CO
Inchi InChI=1S/C15H16O5/c1-10(9-16)5-6-19-14-8-12-11(7-13(14)18-2)3-4-15(17)20-12/h3-5,7-8,16H,6,9H2,1-2H3/b10-5+
Inchi Key XHBFZZFIFOBODD-BJMVGYQFSA-N
3D Structure

 

Calculated Properties
clogP 2.12
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9945 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