Identification

PhytoHub ID
PHUB000218
Name
6''-O-Malonylgenistin
Systematic Name
Not Available
Synonyms
  • 6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside
  • 6''-O-Malonylgenistein 7-O-glucoside
  • Malonylgenistin
CAS Number
Not Available
Average Mass
518.427
Monoisotopic Mass
518.106040768
Chemical Formula
C24H22O13
IUPAC Name
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
InChI Key
FRAUJUKWSKMNJY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)
SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.97e-01 g/l
LogS (ALOGPS)
-2.94
LogP (ALOGPS)
1.34
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
8
Polar Surface Area
209.51
Refractivity
119.32289999999999
Polarizability
49.1223827006819
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6491030254425296
pKa (strongest acidic)
3.3721433679854553
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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
["1,3-dicarbonyl compounds", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Chromones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "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
["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Dicarboxylic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "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

Back