metabolite

Showing entry for Daidzein 7-O-glucuronide

Identification

PhytoHub ID
PHUB001353
Name
Daidzein 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
430.365
Monoisotopic Mass
430.08999678
Chemical Formula
C21H18O10
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
MMIBOZXVZLENRZ-XBPNQXGGNA-N
InChI Identifier
InChI=1/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/s2
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.50e-01 g/l
LogS (ALOGPS)
-2.66
LogP (ALOGPS)
1.02
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
162.98
Refractivity
101.71379999999998
Polarizability
41.21092112431865
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826769727992
pKa (strongest acidic)
2.8784079689673567
Number of Rings
4
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

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
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 Daidzein 7-O-glucuronidehumanplasma, urinehost metabolism5h-8h50-200 nmol/LNot AvailableC21H18O10430.08999678 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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