General Characteristics
2D structure
NatID 1644
Common Name NatID_1644
Molecular Formula C11H10O4
Chemical Class Coumarins and derivatives > Hydroxycoumarins
Molecular Weight 206.058 g/mol
Other names 83161-72-2

 

Representations
Smiles COc1cc(=O)oc2c(O)ccc(C)c12
Inchi InChI=1S/C11H10O4/c1-6-3-4-7(12)11-10(6)8(14-2)5-9(13)15-11/h3-5,12H,1-2H3
Inchi Key FTTSLAMJKUQKQB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.82
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 15
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10342 Perezia carthamoides No Low Guerreiro, E., & Joseph-Nathan, P. (1987). Coumarins from Perezia carthamoides. Journal of Natural Products, 50(2), 334–334. https://doi.org/10.1021/np50050a062

 

Bioassay ID NPASS ID Target Activity type Activity