metabolite

Showing entry for Biochanin A-7-O-glucuronide

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
Similar Structures

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

Precursor Taxonomy

PrecursorFamilyClassSub-class
Biochanin APolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Biochanin A Biochanin A-7-O-glucuronidehumanNot Availablehost metabolismC22H20O11460.100561464
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