Identification

PhytoHub ID
PHUB000222
Name
Daidzein
Systematic Name
Not Available
Synonyms
  • 7,4'-Dihydroxyisoflavone
  • Daidzeol
CAS Number
Not Available
Average Mass
254.241
Monoisotopic Mass
254.057908802
Chemical Formula
C15H10O4
IUPAC Name
daidzein
InChI Key
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.49e-02 g/l
LogS (ALOGPS)
-3.48
LogP (ALOGPS)
3.30
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.76
Refractivity
69.70200000000001
Polarizability
25.746505585407
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.336102454110623
pKa (strongest acidic)
6.476840159725478
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

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 4'-hydroxyisoflavone", "an isoflavone", "isoflavones"]
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

Record IDSourceDescriptionView
OUF00155MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB000821MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000841MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000842MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB000861MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB002425MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB002426MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB002427MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB002428MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PR040007MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040008MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040009MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040010MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PR100225MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100637MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100638MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS039701ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS039702ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS039703ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS039704ReSpectN/A Spectrum - 40, [M+H]+View Spectra
UF416301MassBankLC-ESI-ITFT Spectrum - 35, unspecifiedView Spectra
UF416302MassBankLC-ESI-ITFT Spectrum - 55, unspecifiedView Spectra
UF416303MassBankLC-ESI-ITFT Spectrum - 50, unspecifiedView Spectra
UF416304MassBankLC-ESI-ITFT Spectrum - 80, unspecifiedView Spectra
UF416351MassBankLC-ESI-ITFT Spectrum - 35, unspecifiedView Spectra
UF416352MassBankLC-ESI-ITFT Spectrum - 55, unspecifiedView Spectra
UF416353MassBankLC-ESI-ITFT Spectrum - 50, unspecifiedView Spectra
UF416354MassBankLC-ESI-ITFT Spectrum - 80, unspecifiedView Spectra

Food Sources

NameGroup
Soy beanSoy and soy productsShow
Soy milkSoy and soy productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Daidzein Daidzein 7-O-glucuronidehumanplasma, urinehost metabolismC21H18O10430.08999678 Publications
Daidzein Daidzein 4'-O-glucuronidehumanplasma, urinehost metabolismC21H18O10430.08999678 Publications
Daidzein Daidzein 7-O-sulfatehumanplasma, urinehost metabolismC15H10O7S334.014723836 Publications
Daidzein Dihydrodaidzeinhumanurinehost metabolismC15H12O4256.073558866 Publications
Daidzein Dihydrodaidzein 7-O-glucuronidehumanplasma, urinehost metabolismC21H20O10432.105646844 Publications
Daidzein Equolhumanplasma, urinegut microbiota metaboliteC15H14O3242.094294311
Back