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Showing Compound 2'-Hydroxyformononetin (FDB008383)

Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2020-02-24 19:10:54 UTC
Primary IDFDB008383
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2'-Hydroxyformononetin
DescriptionXenognosin B belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, xenognosin b is considered to be a flavonoid. Xenognosin B exists in all living organisms, ranging from bacteria to humans. Xenognosin B has been detected, but not quantified in, several different foods, such as oyster mushrooms (Pleurotus ostreatus), napa cabbages (Brassica rapa var. pekinensis), naranjillas (Solanum quitoense), elderberries (Sambucus), and quinoas (Chenopodium quinoa). This could make xenognosin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Xenognosin B.
CAS Number1890-99-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2'-HydroformononetinChEBI
Xenognosin bChEBI
2',7-Dihydroxy-4'-methoxyisoflavoneHMDB
2-HYDROXYFORMONONETINHMDB
7,2'-Dihydroxy-4'-methoxyisoflavoneHMDB
7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-oneHMDB
2'-Hydroxyformononetindb_source
7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-onebiospider
Xenognosin Bdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.35ALOGPS
logP2.57ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.17 m³·mol⁻¹ChemAxon
Polarizability28.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H12O5
IUPAC name7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3
InChI KeyXKHHKXCBFHUOHM-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Average Molecular Weight284.2635
Monoisotopic Molecular Weight284.068473494
Classification
Description Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent4'-O-methylisoflavones
Alternative Parents
Substituents
  • 4p-o-methylisoflavone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Methoxyphenol
  • 1-benzopyran
  • Benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.60%; H 4.25%; O 28.14%DFC
Melting PointMp 215-217°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2'-Hydroxyformononetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0390000000-5c4de61ba5b89c667b7cSpectrum
Predicted GC-MS2'-Hydroxyformononetin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08mi-3329700000-00460e1ae90ab67568c1Spectrum
Predicted GC-MS2'-Hydroxyformononetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxyformononetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 19V, positivesplash10-002r-0090000000-a76c5843eab6e63461e12020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 19V, positivesplash10-004r-0390000000-ffb6cbbf2ee84308691b2020-07-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-8db47da9a8da9759ebce2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-d05ab2af43c03031f34d2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-3790000000-f358200cb91e59b4f1612015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-008f0b278059bd09a52a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-178fe8c37dc1fce0ae422015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap4-6970000000-357a3524fe9adb9d4fa32015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-549f6b30f75977e8ff352021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-2a227ddde8ecc774ca9d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pa-0970000000-d8f1141b9cc45bbd574f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-edc9ea273e98ea6aa00a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-6bc22e96020665f64ad02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-0950000000-f2882df3fc9efa6c0b9b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4444180
ChEMBL IDCHEMBL253514
KEGG Compound IDC02920
Pubchem Compound ID5280551
Pubchem Substance IDNot Available
ChEBI ID17678
Phenol-Explorer ID827
DrugBank IDNot Available
HMDB IDHMDB31720
CRC / DFC (Dictionary of Food Compounds) IDBCJ26-B:DHN69-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000257
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID827
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference