General Characteristics
2D structure
NatID 553
Common Name 5,3',4'-trihydroxy-7-(γ,γ-dimethylallyloxy)dihydroflavonol
Molecular Formula C20H20O7
Chemical Class Flavonoids > Flavans
Molecular Weight 372.121 g/mol
Other names

 

Representations
Smiles CC(C)=CCOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O
Inchi InChI=1S/C20H20O7/c1-10(2)5-6-26-12-8-15(23)17-16(9-12)27-20(19(25)18(17)24)11-3-4-13(21)14(22)7-11/h3-5,7-9,19-23,25H,6H2,1-2H3/t19-,20+/m0/s1
Inchi Key HYKSEGAIZVBXBH-VQTJNVASSA-N
3D Structure

 

Calculated Properties
clogP 2.83
TPSA 116.45
HBD 4
HBA 7
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 27
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9386 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