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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:04 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029545
Secondary Accession Numbers
  • HMDB29545
Metabolite Identification
Common Name3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
Description3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone is considered to be a flavonoid. 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone.
Structure
Thumb
Synonyms
ValueSource
3'-DemethylnobiletinChEMBL, HMDB
3'-Hydroxy-5,6,7,8,4'-pentamethoxyflavoneHMDB
Chemical FormulaC20H20O8
Average Molecular Weight388.368
Monoisotopic Molecular Weight388.115817616
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one
Traditional Name2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
CAS Registry Number112448-39-2
SMILES
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI Identifier
InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3
InChI KeyXFYYZBJXMSDKCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • Flavone
  • Hydroxyflavonoid
  • Monohydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • 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
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point139 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility29.52 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 IDFDB000690
KNApSAcK IDC00003935
Chemspider ID159521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound183466
PDB IDNot Available
ChEBI ID479535
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810361
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.. .