2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan (CHEM028035)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:10:32 UTC
Update Date2016-11-09 01:18:35 UTC
Accession NumberCHEM028035
Identification
Common Name2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
ClassSmall Molecule
Description2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan is found in fruits. 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan is a constituent of the roots of Muntingia calabura (Jamaica cherry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H24O7
Average Molecular Mass376.400 g/mol
Monoisotopic Mass376.152 g/mol
CAS Registry Number133342-92-4
IUPAC Name6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol
Traditional Name6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol
SMILESCOC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1
InChI IdentifierInChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3
InChI KeyWULREJCBPYVGCY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 8-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • Flavan
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Chromane
  • 4-alkoxyphenol
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.028 g/LALOGPS
logP2.58ALOGPS
logP2.99ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.04ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.01 m³·mol⁻¹ChemAxon
Polarizability39.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0109000000-96c274ce0eae567d0a82Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-1011900000-21864e57c23ccf663e7eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0409000000-c1869da63bb2a0f3f231Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0902000000-67838f3f68d14f7c54a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-86f7325a768bd667025bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-feeb3e6c1d89a75c1034Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-0319000000-e092407d3ccc0d1f23a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2393000000-4a51ffe662b76ce9035aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-9c8c2c13a4bf66ed2f7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0209000000-f3e984b3b4156eb6b968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0963000000-a2d6c158a78dbbb92079Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-bbb5fc3c9533677244e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0009000000-cc40154d64c7a48de022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-2095000000-2b7c88fe46067bc5baf5Spectrum
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 IDHMDB0033906
FooDB IDFDB012102
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013675
ChEBI ID175832
PubChem Compound ID75072280
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.