metabolite

Showing entry for 6-Hydroxydaidzein

Identification

PhytoHub ID
PHUB002120
Name
6-Hydroxydaidzein
Systematic Name
6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Synonyms
Not Available
CAS Number
17817-31-1
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
GYLUFQJZYAJQDI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e-01 g/l
LogS (ALOGPS)
-3.37
LogP (ALOGPS)
3.08
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.68290000000003
Polarizability
26.72390868114099
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.322125573061659
pKa (strongest acidic)
6.582051557346977
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", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["7-hydroxyisoflavones", "Isoflavonoids", "a small molecule"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 60V, Negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-9c88a28592263b8079df2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 60V, Negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-0uxr-0390000000-0ded6f74af3bcc5c49f92020-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 18V, positivesplash10-0uxs-0490000000-061faa4a87ef67ea63a92020-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014i-0920000000-8fc67ab4e075cb1ef6842021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-014i-0950000000-d88b6d0e6c196be0a7682021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-006x-0890000000-df763ebc8becfc7e2cb02021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4d73547081ecc1571e2c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-ea1191b0dca31188c43a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-9760000000-98680ac30908f6b30ab42016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-d460abf11f0fb6445ab02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-31258eef47ef727ae6992016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-7940000000-14258b5d81404a258a1c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ae6e5e86465295cd03322021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-b3fd58cd48e538f6faa82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-0890000000-3b6f481132e5c2abbf922021-09-23View 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 6-Hydroxydaidzeinhumanplasmahost metabolism5h-8h<20 nmol/LNot AvailableC15H10O5270.052823422 Publications
Daidzin 6-Hydroxydaidzeinhumanplasmahost metabolism8h-12h<20 nmol/LNot AvailableC15H10O5270.052823422 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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