precursor

Showing entry for Glycitin

Identification

PhytoHub ID
PHUB000228
Name
Glycitin
Systematic Name
Not Available
Synonyms
  • 7,4'-Dihydroxyi-6-methoxyisoflavone 7-O-glucoside
  • Glycitein 7-O-glucoside
CAS Number
Not Available
Average Mass
446.408
Monoisotopic Mass
446.121296908
Chemical Formula
C22H22O10
IUPAC Name
3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
OZBAVEKZGSOMOJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.39e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
0.83
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
155.14000000000001
Refractivity
108.30959999999999
Polarizability
44.289262214019175
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923549436046
pKa (strongest acidic)
8.96255671455879
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glycitin GlyciteinhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC16H12O5284.068473486
Glycitin GlycitinhumanplasmaunchangedNot Available<20 nmol/LNot AvailableC22H22O10446.121296908 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back