General Characteristics
2D structure
NatID 668
Common Name erodictiol-7-metiléter
Molecular Formula C16H14O6
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 302.079 g/mol
Other names

 

Representations
Smiles COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2=O
Inchi InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3
Inchi Key DSAJORLEPQBKDA-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.52
TPSA 96.22
HBD 3
HBA 6
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9897 Baccharis crispa No High
10010 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