Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:33:27 UTC
Update Date2022-03-07 02:55:16 UTC
HMDB IDHMDB0037319
Secondary Accession Numbers
  • HMDB37319
Metabolite Identification
Common Name2'-O-Methylisoliquiritigenin
Description2'-O-Methylisoliquiritigenin (CAS: 51828-10-5), also known as 4,4'-dihydroxy-2'-methoxychalcone or 3-deoxysappanchalcone, 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, 2'-O-methylisoliquiritigenin is considered to be a flavonoid lipid molecule. 2'-O-Methylisoliquiritigenin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2'-O-Methylisoliquiritigenin is a stress metabolite of Pisum sativum (pea).
Structure
Thumb
Synonyms
ValueSource
4,4'-Dihydroxy-2'-methoxychalconeChEBI
Isoliquiritigenin 2'-methy etherHMDB
3-DeoxysappanchalconeMeSH, HMDB
(2E)-1-(4-Hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-oneHMDB
1-(4-Hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-oneHMDB
2'-MethoxyisoliquiritigeninHMDB
2'-MethylisoliquiritigeninHMDB
2'-O-MethylisoliquiritigeninHMDB
2’-MethoxyisoliquiritigeninHMDB
2’-MethylisoliquiritigeninHMDB
2’-O-MethylisoliquiritigeninHMDB
3-(4-Hydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-2-propen-1-oneHMDB
4,4’-Dihydroxy-2’-methoxychalconeHMDB
Isoliquiritigenin 2'-methyl etherHMDB
Isoliquiritigenin 2’-methyl etherHMDB
Chemical FormulaC16H14O4
Average Molecular Weight270.28
Monoisotopic Molecular Weight270.089208936
IUPAC Name(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Name3-deoxysappanchalcone
CAS Registry Number112408-67-0
SMILES
COC1=CC(O)=CC=C1C(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
InChI KeyPACBGANPVNHGNP-RUDMXATFSA-N
Chemical Taxonomy
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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Aryl ketone
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 - 212 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB IDFDB016339
KNApSAcK IDC00006927
Chemspider ID4477932
KEGG Compound IDC15531
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319688
PDB IDNot Available
ChEBI ID519567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .