General Characteristics
2D structure
NatID 163
Common Name 5,7,5'-Trihydroxy-3,6,2',4'-Tetramethoxyflavone
Molecular Formula C19H18O9
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 390.095 g/mol
Other names

 

Representations
Smiles COc1cc(OC)c(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
Inchi InChI=1S/C19H18O9/c1-24-11-7-12(25-2)9(20)5-8(11)17-19(27-4)16(23)14-13(28-17)6-10(21)18(26-3)15(14)22/h5-7,20-22H,1-4H3
Inchi Key OBCOSISSVOSFPJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.61
TPSA 127.82
HBD 3
HBA 9
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 28
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10014 Acanthostyles buniifolius No High Muschietti, L., Gorzalczany, S., Ferraro, G., Acevedo, C., & Martino, V. (2001). Phenolic Compounds with Anti-Inflammatory Activity fromEupatorium buniifolium. Planta Medica, 67(08), 743–744. https://doi.org/10.1055/s-2001-18355

 

Bioassay ID NPASS ID Target Activity type Activity