General Characteristics
2D structure
NatID 1643
Common Name NatID_1643
Molecular Formula C13H14O5
Chemical Class Coumarins and derivatives
Molecular Weight 250.084 g/mol
Other names 62885-77-2

 

Representations
Smiles COc1c(OC)c2c(C)ccc(OC)c2oc1=O
Inchi InChI=1S/C13H14O5/c1-7-5-6-8(15-2)10-9(7)11(16-3)12(17-4)13(14)18-10/h5-6H,1-4H3
Inchi Key PBNGNFYXCSOWSN-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.13
TPSA 57.90
HBD 0
HBA 5
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10341 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