Record Information
Version1.0
Creation date2010-04-08 22:12:49 UTC
Update date2019-11-26 03:14:10 UTC
Primary IDFDB017074
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',5-Dihydroxy-4',7-dimethoxyisoflavone
Description2',5-Dihydroxy-4',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. 2',5-Dihydroxy-4',7-dimethoxyisoflavone has been detected, but not quantified in, pulses. This could make 2',5-dihydroxy-4',7-dimethoxyisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',5-Dihydroxy-4',7-dimethoxyisoflavone.
CAS Number61020-69-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP3.2ALOGPS
logP3.07ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.25ChemAxon
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
Polarizability31.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O6
IUPAC name5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3
InChI KeyFFQUCBRHHMKGND-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O
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
  • 4p-o-methylisoflavone
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2',5-Dihydroxy-4',7-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-0391000000-222867fdc22c2199f7aaSpectrum
Predicted GC-MS2',5-Dihydroxy-4',7-dimethoxyisoflavone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-2134900000-eb2e003df30f264cffa5Spectrum
Predicted GC-MS2',5-Dihydroxy-4',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-a58d24745c953642cae52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-5e895ae329bc939016c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc9-1590000000-2bdb1c63b200acaf09572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-68b5b8aa0f62b7aa48d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0029000000-3137344fefe2c2106e5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apj-3490000000-ec948b8251c4a39ea1c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0019000000-605fa028a9a932c24bf52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-0590000000-b03a026f02bc881806062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc94558262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0019000000-067598fc0750b07bef1f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-1290000000-1f1bf303976dbb19d9e12021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777218
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53796934
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37917
CRC / DFC (Dictionary of Food Compounds) IDHFL31-S:KWB71-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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