General Characteristics
2D structure
NatID 501
Common Name nepetina
Molecular Formula C16H12O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 316.058 g/mol
Other names nepetin

 

Representations
Smiles COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
Inchi InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Inchi Key FHHSEFRSDKWJKJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.29
TPSA 120.36
HBD 4
HBA 7
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10040 Gaillardia tontalensis No Unknown Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5

 

Bioassay ID NPASS ID Target Activity type Activity