Identification

PhytoHub ID
PHUB000215
Name
6''-O-Acetylgenistin
Systematic Name
Not Available
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
112.97880000000002
Polarizability
46.19443874508199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6491028149510094
pKa (strongest acidic)
7.272996089201232
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavonoid O-glycosides
Direct Parent Name
Isoflavonoid O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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