precursor

Showing entry for Genistin

Identification

PhytoHub ID
PHUB000226
Name
Genistin
Systematic Name
Not Available
Synonyms
  • 5,7,4'-Trihydroxyisoflavone 7-O-glucoside
  • Genistein 7-O-glucoside
CAS Number
Not Available
Average Mass
432.381
Monoisotopic Mass
432.105646844
Chemical Formula
C21H20O10
IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
ZCOLJUOHXJRHDI-CMWLGVBASA-N
InChI Identifier
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES
OC[[email protected]]1O[[email protected]@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.01e+00 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
0.68
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
166.14000000000001
Refractivity
103.82730000000002
Polarizability
42.05922629610282
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.981092343758667
pKa (strongest acidic)
7.2729960770884
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

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", "Chromones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["Isoflavonoids", "beta-D-glucoside", "isoflavones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "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", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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