Record Information
Version1.0
Creation date2010-04-08 22:12:24 UTC
Update date2019-11-26 03:13:09 UTC
Primary IDFDB016383
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTamarixetin
DescriptionTamarixetin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, tamarixetin is considered to be a flavonoid lipid molecule. Tamarixetin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tamarixetin has been detected, but not quantified in, fats and oils. This could make tamarixetin a potential biomarker for the consumption of these foods.
CAS Number603-61-2
Structure
Thumb
Synonyms
SynonymSource
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyroneChEBI
4'-Methoxy-3,3',5,7-tetrahydroxyflavoneChEBI
4'-MethoxyquercetinChEBI
Quercetin 4'-methyl etherChEBI
3-O-alpha-L-Rhamnopyranosyl-1-2-beta-D-glucopyranosideMeSH
3-O-Rhamnopyranosyl-1-2-glucopyranosideMeSH
3,3',5,7-Tetrahydroxy-4'-methoxyflavoneHMDB
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-onedb_source
3',5,7-Trihydroxy-4'-methoxyflavonoldb_source
4'-O-Methylquercetinbiospider
Tamarixetindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP1.95ALOGPS
logP2.3ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.34 m³·mol⁻¹ChemAxon
Polarizability30.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H12O7
IUPAC name3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChI KeyFPLMIPQZHHQWHN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Average Molecular Weight316.2623
Monoisotopic Molecular Weight316.058302738
Classification
Description belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 3-hydroxyflavone
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 60.76%; H 3.82%; O 35.41%DFC
Melting PointMp 260° (256-257°)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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0982000000-0c3bd33d3273e7209cb0JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 22V, positivesplash10-0udi-0069000000-12ca06defbfe94b012ffJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 22V, positivesplash10-0udi-0069000000-5e642db9fb9166a96b97JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-ee600f380740a4cd032cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0219000000-7349443b075abc882e43JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-6930000000-bcaa7a3bc0433f070acfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-133ea2a8f737a2b1aca7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0149000000-1732a279b4f6efd51272JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7d-3980000000-4aa28dc2b5b6c05d329cJSpectraViewer
ChemSpider ID423348
ChEMBL IDCHEMBL451709
KEGG Compound IDC10188
Pubchem Compound ID482576
Pubchem Substance IDNot Available
ChEBI ID67492
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02937
CRC / DFC (Dictionary of Food Compounds) IDKQX32-H:KQX32-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00004636
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTamarixetin
Phenol-Explorer Metabolite IDNot Available
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