precursor metabolite

Showing entry for Glycitein

Identification

PhytoHub ID
PHUB000227
Name
Glycitein
Systematic Name
Not Available
Synonyms
  • 7,4'-Dihydroxy-6-methoxyisoflavone
  • Glycitein
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
InChI Key
DXYUAIFZCFRPTH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES
COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.56e-02 g/l
LogS (ALOGPS)
-3.71
LogP (ALOGPS)
3.35
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99
Refractivity
76.16520000000001
Polarizability
28.75318884508596
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.75168191145487
pKa (strongest acidic)
6.919338975199671
Number of Rings
3
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

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GlyciteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
6''-O-AcetylglycitinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
6''-O-MalonylglycitinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
GlycitinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflav-2-enes
Direct Parent Name
Isoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["7-hydroxyisoflavone", "Isoflavonoids", "isoflavones", "methoxyisoflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSESI-TOFNot AvailableNegativeVView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative10VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative40VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative50VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative30VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative20VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegativeVView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative10VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative40VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative50VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative30VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative20VView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView Spectrum
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView Spectrum
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
6''-O-AcetylglycitinSoy beanSoy and soy productsShow
6''-O-MalonylglycitinSoy beanSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glycitein Glyciteinhumanplasma, serum, urineunchanged5h-8h200-500 nmol/L50-70%C16H12O5284.068473486 Publications
6''-O-Acetylglycitin GlyciteinhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H12O5284.068473486
6''-O-Malonylglycitin GlyciteinhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H12O5284.068473486
Glycitin GlyciteinhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC16H12O5284.068473486

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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