3,5,6-Trihydroxy-3',4',7-trimethoxyflavone (CHEM033558)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:15:32 UTC
Update Date2016-11-09 01:20:57 UTC
Accession NumberCHEM033558
Identification
Common Name3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
ClassSmall Molecule
Description3,5,6-Trihydroxy-3',4',7-trimethoxyflavone is found in citrus. 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone is a constituent of fingered citron fruits (Citrus medica).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5,6-Trihydroxy-3',4',7'-trimethoxyflavoneHMDB, MeSH
Quercetagetin 7,3',4'-trimethyl etherHMDB
ThtmofHMDB
3',5,6-TH-TMFMeSH, HMDB
3',5,6-Trihydroxy-3,4',7-trimethoxyflavoneMeSH, HMDB
Chemical FormulaC18H16O8
Average Molecular Mass360.315 g/mol
Monoisotopic Mass360.085 g/mol
CAS Registry Number99499-83-9
IUPAC Name2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one
Traditional Name2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one
SMILESCOC1=C(O)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1
InChI IdentifierInChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3
InChI KeyCZPFBNZMODZHIK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 7-methoxyflavonoid-skeleton
  • 3-hydroxyflavone
  • 4p-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Chromone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Benzopyran
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen 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 Solubility0.077 g/LALOGPS
logP2.25ALOGPS
logP2.29ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.3ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.29 m³·mol⁻¹ChemAxon
Polarizability35.67 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, Positivesplash10-001j-0409000000-2aeade731395861214c0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0ik9-2032090000-70fa078c9c6de1e2eebaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-c163d5c7ff68fa7df4e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0109000000-17b8d4cdd86eef3b7487Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fza-2943000000-38832f3c754f2c6eb4c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-a324001104244a7dab34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0119000000-1b66c71d55b7a4a27602Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01w0-2494000000-23c6ad2c0dc49066a239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-ef0e36da9abfe27aa076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-3a7080e18a7609ec9fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-2904000000-285f1d4e1c30a7a028d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-2a67be2cdf836654ba92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0339000000-f26a0e1f330eeb7e8d45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067r-1921000000-f2a339462b1b18ae9bb5Spectrum
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 IDHMDB0040344
FooDB IDFDB020069
Phenol Explorer IDNot Available
KNApSAcK IDC00004700
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4479671
ChEBI IDNot Available
PubChem Compound ID5322091
Kegg Compound IDNot Available
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.