General Characteristics
2D structure
NatID 504
Common Name 7,4´-di-O-metilapigenina
Molecular Formula C17H14O5
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 298.084 g/mol
Other names 7,4'-dimetilapigenin

 

Representations
Smiles COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
Inchi InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
Inchi Key LZERJKGWTQYMBB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.18
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 22
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9442 Lampayo hieronymi No Very High Alvarez, M. E., Rotelli, A. E., Pelzer, L. E., Saad, J. R., & Giordano, O. (2000). Phytochemical study and anti-inflammatory properties of Lampaya hieronymi Schum. ex Moldenke. Il Farmaco, 55(6–7), 502–505. https://doi.org/10.1016/s0014-827x(00)00067-7
10009 Ophryosporus charua No Unknown Favier, L., Tonn, C., Guerreiro, E., Rotelli, A., & Pelzer, L. (1998). Anti-Inflammatory Activity of Acetophenones fromOphryosporus axilliflorus. Planta Medica, 64(07), 657–659. https://doi.org/10.1055/s-2006-957543

 

Bioassay ID NPASS ID Target Activity type Activity