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Showing Compound 2',5,6-Trimethoxyflavone (FDB016353)

Record Information
Version1.0
Creation date2010-04-08 22:12:23 UTC
Update date2019-11-26 03:13:06 UTC
Primary IDFDB016353
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',5,6-Trimethoxyflavone
Description2',5,6-Trimethoxyflavone belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 2',5,6-trimethoxyflavone is considered to be a flavonoid. 2',5,6-Trimethoxyflavone has been detected, but not quantified in, pomes. This could make 2',5,6-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',5,6-Trimethoxyflavone.
CAS Number16266-97-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5,6,2'-TrimethoxyflavoneHMDB
2',5,6-Trimethoxyflavonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.22ALOGPS
logP2.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.36 m³·mol⁻¹ChemAxon
Polarizability32.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H16O5
IUPAC name5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3
InChI KeyIQWXFMQSQNSHKI-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC
Average Molecular Weight312.3166
Monoisotopic Molecular Weight312.099773622
Classification
Description Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent6-O-methylated flavonoids
Alternative Parents
Substituents
  • 2p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous ester
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.22%; H 5.16%; O 25.61%DFC
Melting PointMp 124-125° (120-121°)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',5,6-Trimethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02aj-0390000000-b56b1ee4addaad250f8aSpectrum
Predicted GC-MS2',5,6-Trimethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2',5,6-Trimethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-0910000000-125b94f1c4719938832c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0090000000-15f761927d81a2fa0cad2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-00di-0009000000-e3a9c46e137f1028a8982017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-00di-0019000000-4795011c280d8c9a21592017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0009000000-82ee373d5baded6558692017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0lxt-0391000000-1bd28ac4ee4371d1d56e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0pba-0490000000-5a7fc927db3289d897a22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-b99511603cf807897cec2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0094000000-b7ddeaa6a5df0fa505422021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-abfd1aabba9e38e358fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0019000000-e5716c2e204e2cbd0f3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-4590000000-5754518232e765dc53462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-6dc3b03211b327e9e0602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0039000000-0b9c0ccd11f5b14ef2ea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-3290000000-b72f2bfb1ae9202c875d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-9e6ca9a4e6c628b9d9102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-34af28d6ecc6395326d22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-0911000000-f4266f6b10036c4808552021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-0c9c5e8761c67e87c6242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-0c9c5e8761c67e87c6242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0915000000-5edf02b6ae29d60558412021-09-24View Spectrum
NMRNot Available
ChemSpider ID22370322
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14484690
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37331
CRC / DFC (Dictionary of Food Compounds) IDKQV77-O:KQV80-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00003813
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 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