Identification

PhytoHub ID
PHUB001354
Name
Daidzein 4'-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-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid
InChI Key
ATUYSKUVHUPXBV-ZFORQUDYSA-N
InChI Identifier
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)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+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.48e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.06
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
162.98000000000002
Refractivity
101.71379999999995
Polarizability
41.26787389901516
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826761383337
pKa (strongest acidic)
3.18624805580845
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 Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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