General Characteristics
2D structure
NatID 1162
Common Name NatID_1162
Molecular Formula C16H20O6
Chemical Class Coumarins and derivatives
Molecular Weight 308.126 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)OC
Inchi InChI=1S/C16H20O6/c1-16(2,20-4)14(17)9-21-13-8-11-10(7-12(13)19-3)5-6-15(18)22-11/h5-8,14,17H,9H2,1-4H3
Inchi Key FGRJIXKDQBFFIZ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.97
TPSA 78.13
HBD 1
HBA 6
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9376 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