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Showing Compound 4,4'-Dihydroxy-2',6'-dimethoxychalcone (FDB018238)

Record Information
Version1.0
Creation date2010-04-08 22:13:35 UTC
Update date2019-11-26 03:15:54 UTC
Primary IDFDB018238
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4,4'-Dihydroxy-2',6'-dimethoxychalcone
Description4,4'-Dihydroxy-2',6'-dimethoxychalcone belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 4,4'-dihydroxy-2',6'-dimethoxychalcone is considered to be a flavonoid. 4,4'-Dihydroxy-2',6'-dimethoxychalcone has been detected, but not quantified in, alcoholic beverages. This could make 4,4'-dihydroxy-2',6'-dimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,4'-Dihydroxy-2',6'-dimethoxychalcone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.43ALOGPS
logP2.97ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.77 m³·mol⁻¹ChemAxon
Polarizability31.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H16O5
IUPAC name(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
InChI IdentifierInChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+
InChI KeySJULMVKFURWCFM-VMPITWQZSA-N
Isomeric SMILESCOC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1
Average Molecular Weight300.3059
Monoisotopic Molecular Weight300.099773622
Classification
Description Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassCinnamylphenols
Direct ParentCinnamylphenols
Alternative Parents
Substituents
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Aryl ketone
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Enone
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4,4'-Dihydroxy-2',6'-dimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0951000000-ec731014612478ee457eSpectrum
Predicted GC-MS4,4'-Dihydroxy-2',6'-dimethoxychalcone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00vi-2465900000-90e00586107f4ca35559Spectrum
Predicted GC-MS4,4'-Dihydroxy-2',6'-dimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0139000000-0ddf06ff8588624b175c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0954000000-044ba8f674446ef4b6ed2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fsi-3920000000-b5a6e058c54c6ffa4eb82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0390000000-b2d65b6f12cf5033fb562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0950000000-432f7b0a8f828d3ee7a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0q2a-3920000000-fe9ddc298e367aad7f042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-7fd5921050e52686aed72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-19396e050b5d550cab002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-3910000000-6ce1992bf3414954f9182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-04749d326a574e2bc5fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0890000000-5953fd2ee99fee4d8e412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1950000000-ee7b6abde4a513e6af3e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID9198142
ChEMBL IDCHEMBL449907
KEGG Compound IDNot Available
Pubchem Compound ID11022960
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38812
CRC / DFC (Dictionary of Food Compounds) IDBHR20-S:LHS00-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00006956
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
Processing...
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