Record Information
Version1.0
Creation date2010-04-08 22:09:45 UTC
Update date2019-11-26 03:05:12 UTC
Primary IDFDB011662
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2'-Hydroxy-4,4',6'-trimethoxychalcone
Description2'-Hydroxy-4,4',6'-trimethoxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 2'-Hydroxy-4,4',6'-trimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4,4',6'-trimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4,4',6'-trimethoxychalcone.
CAS Number3420-72-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.61ALOGPS
logP3.76ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.25 m³·mol⁻¹ChemAxon
Polarizability33.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H18O5
IUPAC name(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
InChI IdentifierInChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+
InChI KeyCGIBCVBDFUTMPT-RMKNXTFCSA-N
Isomeric SMILESCOC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1
Average Molecular Weight314.3325
Monoisotopic Molecular Weight314.115423686
Classification
Description Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Benzoyl
  • Aryl ketone
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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-MS2'-Hydroxy-4,4',6'-trimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001j-0791000000-36d26dfc21baff959b25Spectrum
Predicted GC-MS2'-Hydroxy-4,4',6'-trimethoxychalcone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2119000000-6924e8dd18a7cbaea85eSpectrum
Predicted GC-MS2'-Hydroxy-4,4',6'-trimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxy-4,4',6'-trimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0249000000-3a6ad18de01cfc525c4b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0964000000-f8bc4a2a10c93ca1090a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-1930000000-0a276417e27cc66302d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0419000000-970b59b524ea207732362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2a-1952000000-94e2c511b9ad49fef5662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066s-4960000000-124173f492c21773a21c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-d027dfb1b5663804b2402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-0793000000-84ac8fbf79d54869dd322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2930000000-719091c0400f1bb115e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0109000000-387ba3627ec49d12943b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0901000000-f03c7cdeaef12afadc232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-56551ad8f4aa1c53d2e22021-09-22View Spectrum
NMRNot Available
ChemSpider ID4511445
ChEMBL IDCHEMBL243829
KEGG Compound IDNot Available
Pubchem Compound ID5355469
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33586
CRC / DFC (Dictionary of Food Compounds) IDBHR20-S:GXS41-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00036493
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