General Characteristics
2D structure
NatID 1161
Common Name NatID_1161
Molecular Formula C15H16O5
Chemical Class Coumarins and derivatives
Molecular Weight 276.100 g/mol
Other names

 

Representations
Smiles C=C(C)C(O)COc1cc2oc(=O)ccc2cc1OC
Inchi InChI=1S/C15H16O5/c1-9(2)11(16)8-19-14-7-12-10(6-13(14)18-3)4-5-15(17)20-12/h4-7,11,16H,1,8H2,2-3H3
Inchi Key KFAKUXNOLDEZAV-UHFFFAOYSA-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
9375 Pterocaulon virgatum No Very High Debenedetti, S. L., Nadinic, E. L., Coussio, J. D., De Kimpe, N., & Boeykens, M. (1998). Two 6,7-dioxygenated coumarins from Pterocaulon virgatum. Phytochemistry, 48(4), 707–710. https://doi.org/10.1016/s0031-9422(98)00020-x

 

Bioassay ID NPASS ID Target Activity type Activity