Identification

PhytoHub ID
PHUB001359
Name
Biochanin A-7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
460.391
Monoisotopic Mass
460.100561464
Chemical Formula
C22H20O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
KXYGEGYBMOCKNJ-SXFAUFNYSA-N
InChI Identifier
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
SMILES
[H][[email protected]@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
172.20999999999995
Refractivity
108.17699999999998
Polarizability
44.34773022191551
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826778068561
pKa (strongest acidic)
2.7386132527602247
Number of Rings
4
Rule of Five
No
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
Biochanin APolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Biochanin A Biochanin A-7-O-glucuronidehumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC22H20O11460.100561464

Inter-Individual Variations Metabolism

No inter-individual variations available

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