3',4',5'-Trimethoxytricetin (CHEM031191)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:27:44 UTC
Update Date2016-11-09 01:19:13 UTC
Accession NumberCHEM031191
Identification
Common Name3',4',5'-Trimethoxytricetin
ClassSmall Molecule
DescriptionA trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyroneChEBI
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-oneChEBI
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-oneChEBI
Tricetin 3',4',5'-trimethyl etherChEBI
5,7-Dihydroxy-3',4',5'-trimethoxyflavoneChEBI
5, 7-Dihydroxy-3',4',5'-trimethoxyflavoneHMDB
5,7-Dihydroxy-3',4',5'-trimethoxy flavoneHMDB
5,7-Dihydroxy-3',4',5'-trimethoxy-flavoneHMDB
5,7-Dihydroxy-3',4',5'-trimethoxyflavonHMDB
Dimethyl benzoylphosphonateHMDB
Flavone, 5,7-dihydroxy-3',4',5'-trimethoxy- (8ci)HMDB
Chemical FormulaC18H16O7
Average Molecular Mass344.315 g/mol
Monoisotopic Mass344.090 g/mol
CAS Registry Number18103-42-9
IUPAC Name5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Traditional Name3',4',5'-O-trimethyltricetin
SMILESCOC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI IdentifierInChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
InChI KeyCPCPHNWWTJLXKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP2.92ALOGPS
logP2.54ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.64ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.32 m³·mol⁻¹ChemAxon
Polarizability34.81 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02dl-0319000000-413f0783d7bf8ae67af3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-2121900000-7068020543a761b59f0aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-7e87873917ca6249d882Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-f463b76bea1005855c11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1001-4974000000-b062aed3c3227b8eb81cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-0f7f4327e02f56f16e39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-95297b0fe99d32ded6d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-2391000000-3957b1caf39ec8c9b457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-085a08c1146edef76865Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-99c44188c0bacd136745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0109000000-5c0db3eed1f5d7bb868cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-d20370bf9d7459f83bfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-c6c30524871564d988c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-0479000000-ecd489e362d3148688afSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037692
FooDB IDFDB016820
Phenol Explorer IDNot Available
KNApSAcK IDC00003916
BiGG IDNot Available
BioCyc IDCPD-12573
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4527900
ChEBI ID543745
PubChem Compound ID5379265
Kegg Compound IDC19807
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.