beta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone (CHEM034079)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:38:50 UTC
Update Date2016-11-09 01:21:03 UTC
Accession NumberCHEM034079
Identification
Common Namebeta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone
ClassSmall Molecule
Descriptionbeta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone is found in tea. beta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone is a constituent of Leptospermum scoparium (red tea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
b,2-Dihydroxy-4,6-dimethoxy-3-methylchalconeGenerator
Β,2-dihydroxy-4,6-dimethoxy-3-methylchalconeGenerator
Chemical FormulaC18H18O5
Average Molecular Mass314.333 g/mol
Monoisotopic Mass314.115 g/mol
CAS Registry Number109845-46-7
IUPAC Name(2Z)-3-hydroxy-3-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-1-phenylprop-2-en-1-one
Traditional Name(2Z)-3-hydroxy-3-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCOC1=CC(OC)=C(\C(O)=C\C(=O)C2=CC=CC=C2)C(O)=C1C
InChI IdentifierInChI=1S/C18H18O5/c1-11-15(22-2)10-16(23-3)17(18(11)21)14(20)9-13(19)12-7-5-4-6-8-12/h4-10,20-21H,1-3H3/b14-9-
InChI KeyVDTALNHKFXTASW-ZROIWOOFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct ParentRetrochalcones
Alternative Parents
Substituents
  • Retrochalcone
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Anisole
  • Benzoyl
  • Phenoxy compound
  • O-cresol
  • Phenol ether
  • Styrene
  • Aryl ketone
  • Methoxybenzene
  • Toluene
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Enone
  • Vinylogous acid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Ether
  • Enol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.022 g/LALOGPS
logP3.05ALOGPS
logP3.03ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.07ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.72 m³·mol⁻¹ChemAxon
Polarizability32.93 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4j-0960000000-13b3f8ed80786dcae6edSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-5205900000-0dd376d8cf58d077cc57Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mk-0913000000-9341c7c1eb196a8fbbb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0900000000-e2001b4665a65cd1a4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-5b55f9007a5f181e3094Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0319000000-c618d7a2b10bc692a154Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0i01-0922000000-3b006341ea4a34d2cf3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5930000000-17382cd4ecfd2185fb3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0409000000-553ec8692fe1b02dc2ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1932000000-4531d26aacfbdf823693Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v00-5940000000-a6598e908844468f3f3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0109000000-345a0727ef51ed8388f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066s-0900000000-7b60b479c064f7351393Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3900000000-1e2a9b9426e2138b04caSpectrum
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 IDHMDB0040936
FooDB IDFDB020777
Phenol Explorer IDNot Available
KNApSAcK IDC00056445
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24838901
ChEBI IDNot Available
PubChem Compound IDNot Available
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.