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Record Information
Version2.0
Created at2022-04-27 23:27:09 UTC
Updated at2022-04-27 23:27:09 UTC
NP-MRD IDNP0052383
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7-Dihydroxy-3',4'-dimethoxy-6,8-dimethylflavone
Description2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-4H-chromen-4-one belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Thus, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 5,7-Dihydroxy-3',4'-dimethoxy-6,8-dimethylflavone is found in Boerhavia diffusa . 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H18O6
Average Mass342.3470 Da
Monoisotopic Mass342.11034 Da
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-4H-chromen-4-one
Traditional Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(C)=C(O)C(C)=C2O1
InChI Identifier
InChI=1S/C19H18O6/c1-9-17(21)10(2)19-16(18(9)22)12(20)8-14(25-19)11-5-6-13(23-3)15(7-11)24-4/h5-8,21-22H,1-4H3
InChI KeyUIFRXEHXPRFGTF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Boerhavia diffusaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.52ALOGPS
logP3.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.35ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.94 m³·mol⁻¹ChemAxon
Polarizability36.04 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available