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

Precursor Taxonomy

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Daidzein Dihydrodaidzein 7-O-glucuronidehumanplasma, urinehost metabolismC21H20O10432.105646844 Publications
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