General Characteristics
2D structure
NatID 549
Common Name 5,7,4'-trihydroxy-3'-O-methyl-6-(α,α-dimethylallyl)dihydroflavonol
Molecular Formula C21H22O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 386.137 g/mol
Other names

 

Representations
Smiles C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O2
Inchi InChI=1S/C21H22O7/c1-5-21(2,3)16-12(23)9-14-15(17(16)24)18(25)19(26)20(28-14)10-6-7-11(22)13(8-10)27-4/h5-9,19-20,22-24,26H,1H2,2-4H3/t19-,20+/m0/s1
Inchi Key JXVZCTAKIXEJCN-VQTJNVASSA-N
3D Structure

 

Calculated Properties
clogP 2.95
TPSA 116.45
HBD 4
HBA 7
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 28
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9390 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