General Characteristics
2D structure
NatID 507
Common Name 3,6,7-tri-O-metil-quercetagenina
Molecular Formula C18H16O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 360.085 g/mol
Other names 14965-20-9

 

Representations
Smiles COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
Inchi InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
Inchi Key BYWLLSQTJBXAPV-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.60
TPSA 118.59
HBD 3
HBA 8
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10021 Tessaria integrifolia No Unknown Guerreiro, E., Pestchanker, M. J., Vitto, L. D., & Giordano, O. S. (1990). Sesquiterpenes and flavonoids from Tessaria species. Phytochemistry, 29(3), 877–879. https://doi.org/10.1016/0031-9422(90)80037-h
10104 Acanthospermum australe No Low Debenedetti, S., Martino, V., Palacios, P., & Coussio, J. D. (1987). 6-Methoxy Flavonoids from Acanthospermum australe. Journal of Natural Products, 50(2), 325–325. https://doi.org/10.1021/np50050a054

 

Bioassay ID NPASS ID Target Activity type Activity