Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:49:17 UTC
Update Date2022-03-07 02:55:24 UTC
HMDB IDHMDB0037570
Secondary Accession Numbers
  • HMDB37570
Metabolite Identification
Common NameDemethoxykanugin
DescriptionDemethoxykanugin 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. Thus, demethoxykanugin is considered to be a flavonoid. Based on a literature review very few articles have been published on Demethoxykanugin.
Structure
Thumb
Synonyms
ValueSource
2-(1,3-Benzodioxol-5-yl)-3,7-dimethoxy-4H-1-benzopyran-4-oneHMDB
3,7-Dimethoxy-3',4'-methylenedioxyflavoneHMDB
DesmethoxykanuginHMDB
Chemical FormulaC18H14O6
Average Molecular Weight326.3002
Monoisotopic Molecular Weight326.07903818
IUPAC Name2-(2H-1,3-benzodioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one
Traditional Namedemethoxykanugin
CAS Registry Number1668-33-3
SMILES
COC1=CC2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3
InChI KeyUBKPBGYXBIXFFC-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
  • 3-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • Flavone
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Anisole
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point147 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.42 mg/L @ 25 °C (est)The Good Scents Company Information System
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 IDFDB016658
KNApSAcK IDC00005045
Chemspider ID8557152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10381709
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1862191
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.. .