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
daidzein-7-O-glucuronide
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[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

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
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein Daidzein 7-O-glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC21H18O10430.08999678 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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