metabolite

Showing entry for 3'-Hydroxydaidzein

Identification

PhytoHub ID
PHUB002122
Name
3'-Hydroxydaidzein
Systematic Name
3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Synonyms
Not Available
CAS Number
Not Available
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
InChI Key
DDKGKOOLFLYZDL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
SMILES
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.06e-01 g/l
LogS (ALOGPS)
-3.41
LogP (ALOGPS)
3.05
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.68290000000002
Polarizability
26.667569831936063
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.33620244110205
pKa (strongest acidic)
6.4751111499991385
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
DaidzinPolyphenolsFlavonoidsIsoflavonesShow 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["7-hydroxyisoflavones", "Isoflavonoids", "isoflavones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "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: C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=COC2=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative40VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegativeVView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative30VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative20VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative10VView 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
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView Spectrum
LC-MS/MSLC-ESI-QFTadduct_type [M+H]+ original_collision_energy 35% nominal Data from FlavonoidSearch July 2020 LTQ-FT-ICR, Thermo Scientificpositive18VView Spectrum
LC-MS/MSLC-ESI-ITadduct_type [M+H]+ original_collision_energy 35% nominal Data from FlavonoidSearch July 2020 LTQ Ion trap, Thermo Scientificpositive18VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive20VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive6VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive10VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive30VView 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
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DaidzeinRed cloverPulses and beans PublicationsShow
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein 3'-Hydroxydaidzeinhumanplasmahost metabolism5h-8h20-50 nmol/LNot AvailableC15H10O5270.052823422 Publications
Daidzin 3'-Hydroxydaidzeinhumanplasmahost metabolism8h-12h50-200 nmol/LNot AvailableC15H10O5270.052823422 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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