Identification

PhytoHub ID
PHUB000215
Name
6''-O-Acetylgenistin
Synonyms
  • 6''-O-Acetyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside
  • 6''-O-Acetylgenistein 7-O-glucoside
  • Acetylgenistin
CAS Number
Not Available
Average Mass
474.418
Monoisotopic Mass
474.116211528
Chemical Formula
C23H22O11
IUPAC Name
(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate
InChI Key
DXWGBJJLEDQBKS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3
SMILES
CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.79e-01 g/l
LogS (ALOGPS)
-3.00
LogP (ALOGPS)
1.25
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
172.20999999999998
Refractivity
112.9788
Polarizability
46.22274407954399
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.649102814951009
pKa (strongest acidic)
7.272996089201232
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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