General Characteristics
2D structure
NatID 550
Common Name 5,7,4'-trihydroxy-6-(α,α-dimethylallyl)dihydroflavonol
Molecular Formula C20H20O6
Chemical Class Flavonoids > Flavans
Molecular Weight 356.126 g/mol
Other names

 

Representations
Smiles C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2
Inchi InChI=1S/C20H20O6/c1-4-20(2,3)15-12(22)9-13-14(16(15)23)17(24)18(25)19(26-13)10-5-7-11(21)8-6-10/h4-9,18-19,21-23,25H,1H2,2-3H3/t18-,19+/m0/s1
Inchi Key FPZGFFPKJZGGAH-RBUKOAKNSA-N
3D Structure

 

Calculated Properties
clogP 2.94
TPSA 107.22
HBD 4
HBA 6
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9391 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