Record Information
Version1.0
Creation date2010-04-08 22:10:03 UTC
Update date2019-11-26 03:06:25 UTC
Primary IDFDB012222
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4',5-Dihydroxy-3',7-dimethoxyisoflavone
Description4',5-Dihydroxy-3',7-dimethoxyisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, 4',5-dihydroxy-3',7-dimethoxyisoflavone is considered to be a flavonoid. 4',5-Dihydroxy-3',7-dimethoxyisoflavone has been detected, but not quantified in, green vegetables. This could make 4',5-dihydroxy-3',7-dimethoxyisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',5-Dihydroxy-3',7-dimethoxyisoflavone.
CAS Number104668-88-4
Structure
Thumb
Synonyms
SynonymSource
3',7-Di-O-methylorobolHMDB
5,4'-Dihydroxy-7,3'-dimethoxyisoflavoneHMDB
7,3'-DimethylorobolHMDB
4',5-Dihydroxy-3',7-dimethoxyisoflavonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.26ALOGPS
logP3.07ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.48ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.63 m³·mol⁻¹ChemAxon
Polarizability31.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O6
IUPAC name5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3
InChI KeyNMQZMHHAWZDJOJ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1
Average Molecular Weight314.2895
Monoisotopic Molecular Weight314.07903818
Classification
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 3p-methoxyisoflavone
  • 7-o-methylisoflavone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Phenol ether
  • Methoxybenzene
  • Phenoxy compound
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.97%; H 4.49%; O 30.54%DFC
Melting PointMp 179° (as di-Ac)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4',5-Dihydroxy-3',7-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000j-0491000000-84c8d58841715347955eSpectrum
Predicted GC-MS4',5-Dihydroxy-3',7-dimethoxyisoflavone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-1142900000-96cef757fdaca0e07e71Spectrum
Predicted GC-MS4',5-Dihydroxy-3',7-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4',5-Dihydroxy-3',7-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-eb8de1c5f91eb3eeff53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-781e19bfc23a92ca394dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2690000000-a4846fab936d9d5dd344Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-dea3a5ac6489bf14d9e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0039000000-47ee7b5a25ceca172d84Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-1390000000-2b4c4b1364be840a754dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc9455826Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0079000000-6076540f9a31549f119aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-0290000000-8da183c90dc561502fb3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-7de0838ce42e39b4551bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ec-0390000000-83a5dd83a8b47774e77bSpectrum
NMRNot Available
ChemSpider ID24842847
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13845970
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33989
CRC / DFC (Dictionary of Food Compounds) IDHBP83-B:HFF93-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00009847
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference