precursor

Showing entry for Genistein

Identification

PhytoHub ID
PHUB000225
Name
Genistein
Systematic Name
Not Available
Synonyms
  • 5,7,4'-Trihydroxyisoflavone
  • Genisteol
  • Prunetol
  • Sophoricol
CAS Number
Not Available
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
TZBJGXHYKVUXJN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
SMILES
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.23e-01 g/l
LogS (ALOGPS)
-3.34
LogP (ALOGPS)
3.04
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.68289999999999
Polarizability
26.582127831950192
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.345613136233476
pKa (strongest acidic)
6.5462698153602235
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflav-2-enes
Direct Parent Name
Isoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyisoflavones", "Isoflavonoids", "isoflavones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Online Resources

Record IDSourceDescriptionView
CE000011MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000012MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000013MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000014MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
OUF00238MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB000881MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000882MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000884MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB000885MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB005712MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB005713MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB005714MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PB005715MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB005721MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
PR040019MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040020MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040021MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PS040001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS040002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS040003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS040004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
TY000136MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000137MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
UF416201MassBankLC-ESI-ITFT Spectrum - 35, unspecifiedView Spectra
UF416202MassBankLC-ESI-ITFT Spectrum - 55, unspecifiedView Spectra
UF416203MassBankLC-ESI-ITFT Spectrum - 50, unspecifiedView Spectra
UF416204MassBankLC-ESI-ITFT Spectrum - 80, unspecifiedView Spectra
UF416251MassBankLC-ESI-ITFT Spectrum - 35, unspecifiedView Spectra
UF416252MassBankLC-ESI-ITFT Spectrum - 55, unspecifiedView Spectra
UF416253MassBankLC-ESI-ITFT Spectrum - 50, unspecifiedView Spectra
UF416254MassBankLC-ESI-ITFT Spectrum - 80, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistein Dihydrogenisteinhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC15H12O5272.068473486 Publications
Genistein Genistein 7-O-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC21H18O11446.0849114 Publications
Genistein Genistein O-sulfateNot AvailableNot Availablehost metabolismNot AvailableNot AvailableNot Available
Genistein 6'-Hydroxy-O-desmethylangolensinhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC15H14O5274.084123551 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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