General Characteristics
2D structure
NatID 548
Common Name 5,4'-dihydroxy-3'-O-methyl-7-(γ,γ-dimethylallyloxy)dihydrofavonol
Molecular Formula C21H22O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 386.137 g/mol
Other names

 

Representations
Smiles COc1cc([C@H]2Oc3cc(OCC=C(C)C)cc(O)c3C(=O)[C@@H]2O)ccc1O
Inchi InChI=1S/C21H22O7/c1-11(2)6-7-27-13-9-15(23)18-17(10-13)28-21(20(25)19(18)24)12-4-5-14(22)16(8-12)26-3/h4-6,8-10,20-23,25H,7H2,1-3H3/t20-,21+/m0/s1
Inchi Key FYMQKUDWXDDZCC-LEWJYISDSA-N
3D Structure

 

Calculated Properties
clogP 3.13
TPSA 105.45
HBD 3
HBA 7
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 28
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9387 Pterocaulon alopecuroides No Very High Alarcón, R., Flores, R., Ocampos, S., Lucatti, A., Galleguillo, L., Tonn, C., & Sosa, V. (2008). Flavonoids fromPterocaulon alopecuroideswith Antibacterial Activity. Planta Medica, 74(12), 1463–1467. https://doi.org/10.1055/s-2008-1081331

 

Bioassay ID NPASS ID Target Activity type Activity