General Characteristics
2D structure
NatID 70
Common Name (2R,3R)-Dihydroquercetin-7,3′,4′-trimethyl ether
Molecular Formula C18H18O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 346.105 g/mol
Other names

 

Representations
Smiles COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2=O
Inchi InChI=1S/C18H18O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,17-19,21H,1-3H3/t17-,18+/m0/s1
Inchi Key HIGBPIRRWMYOGC-ZWKOTPCHSA-N
3D Structure

 

Calculated Properties
clogP 2.10
TPSA 94.45
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9583 Baccharis aliena No Very High Pacciaroni, A. del V., de los Angeles Gette, M., Derita, M., Ariza-Espinar, L., Gil, R. R., Zacchino, S. A., & Silva, G. L. (2008). Antifungal activity ofHeterothalamus alienus metabolites. Phytotherapy Research, 22(4), 524–528. https://doi.org/10.1002/ptr.2380

 

Bioassay ID NPASS ID Target Activity type Activity