Identification

PhytoHub ID
PHUB001357
Name
Dihydrodaidzein 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
432.381
Monoisotopic Mass
432.105646844
Chemical Formula
C21H20O10
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
SMUUTIXQVTUCJD-AIKYOEOYNA-N
InChI Identifier
InChI=1/C21H20O10/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/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21+/s2
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.45e+00 g/l
LogS (ALOGPS)
-2.48
LogP (ALOGPS)
0.58
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
162.98
Refractivity
101.70739999999999
Polarizability
41.310744308921954
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697227934
pKa (strongest acidic)
2.8716364378114054
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 Dihydrodaidzein 7-O-glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC21H20O10432.105646844 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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