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

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 Daidzein 7-O-glucuronidehumanplasma, urinehost metabolismC21H18O10430.08999678 Publications
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