precursor

Showing entry for Biochanin A

Identification

PhytoHub ID
PHUB000220
Name
Biochanin A
Synonyms
  • 4'-Methylgenistein
  • 5,7-Dihydroxy-4'-methoxyisoflavone
  • Pratensol
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
biochanin
InChI Key
WUADCCWRTIWANL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
SMILES
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
5.83e-02 g/l
LogS (ALOGPS)
-3.69
LogP (ALOGPS)
3.44
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99
Refractivity
76.1652
Polarizability
28.681815372351288
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.716057035165476
pKa (strongest acidic)
6.5479486099736
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

Record IDSourceDescriptionView
BML00747MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00754MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00761MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00767MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00772MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00777MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80820MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML80821MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000046MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000047MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000048MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000049MassBankLC-ESI-ITFT Spectrum - 70eV, unspecifiedView Spectra
CE000050MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
PB000241MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000261MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000262MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB000263MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB005707MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB005708MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB005709MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PB005710MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB005711MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Biochanin A Biochanin A-7-O-glucuronidehumanNot AvailableC22H20O11460.100561464
Biochanin A Biochanin A sulfatehumanurine Publications
Biochanin A 2,3-Dihydrobiochanin AhumanurineC16H14O5286.084123558 Publications
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