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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:06 UTC
Update Date2019-07-23 06:05:45 UTC
HMDB IDHMDB0030152
Secondary Accession Numbers
  • HMDB30152
Metabolite Identification
Common Name4'-Hydroxy-5,7-dimethoxyflavan
Description4'-Hydroxy-5,7-dimethoxyflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 4'-Hydroxy-5,7-dimethoxyflavan is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563861945
SynonymsNot Available
Chemical FormulaC17H18O4
Average Molecular Weight286.3224
Monoisotopic Molecular Weight286.120509064
IUPAC Name4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol
Traditional Name4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol
CAS Registry Number103963-45-7
SMILES
COC1=CC(OC)=C2CCC(OC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3
InChI KeyAVMGPGZQJKDABF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • Monohydroxyflavonoid
  • Hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point134 - 135 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.22ALOGPS
logP3.47ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.62 m³·mol⁻¹ChemAxon
Polarizability31.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-0290000000-838f90053033c187bc6eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-2439000000-c2b864538d959bdd66d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490000000-42cc9fcab514d7fc3dfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0920000000-2f1f004a0451eda661b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fs9-1900000000-ef899b3197c918708efcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ebc953754c2b4bef3d55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0490000000-d8187d7a14d35afa6007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-009l-6960000000-eaa8b3168b3a0761d0feSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001961
KNApSAcK IDC00008755
Chemspider ID10290093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14137568
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .