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Showing Compound 2',7-Dihydroxy-4',5'-dimethoxyisoflavone (FDB029799)

Record Information
Version1.0
Creation date2012-01-13 17:25:52 UTC
Update date2015-07-21 07:01:13 UTC
Primary IDFDB029799
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',7-Dihydroxy-4',5'-dimethoxyisoflavone
Description2',7-Dihydroxy-4',5'-dimethoxyisoflavone belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4',5'-dimethoxyisoflavone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP3.23ALOGPS
logP2.42ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.63 m³·mol⁻¹ChemAxon
Polarizability31.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O6
IUPAC name7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3
InChI KeyUYOJEKMKWXYOEQ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O
Average Molecular Weight314.2895
Monoisotopic Molecular Weight314.07903818
Classification
Description Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent4'-O-methylisoflavones
Alternative Parents
Substituents
  • 3p-methoxyisoflavone
  • 4p-o-methylisoflavone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Methoxyphenol
  • 1-benzopyran
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Benzopyran
  • 4-alkoxyphenol
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2',7-Dihydroxy-4',5'-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-0291000000-4ebd2b792188b6292831Spectrum
Predicted GC-MS2',7-Dihydroxy-4',5'-dimethoxyisoflavone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-3215900000-2c4bc21aaa5771453fe6Spectrum
Predicted GC-MS2',7-Dihydroxy-4',5'-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2',7-Dihydroxy-4',5'-dimethoxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0029000000-3a06bc83e5b5252677762017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0396000000-55083e44810354f944a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-1790000000-be630ad5d7db8a7f1bf72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-c2ffb6043400434d372e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0946000000-e7bd62ad05166d8dd8382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07g0-1590000000-e418199ddeda67de05392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0219000000-6c2fcffb053c38d527302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0981000000-08a8de95416773d14d8a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc94558262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0019000000-80cb756e9566aca97bf22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-1490000000-eaad10452dcf25c1b4e32021-09-22View Spectrum
NMRNot Available
ChemSpider ID4475745
ChEMBL IDCHEMBL430186
KEGG Compound IDNot Available
Pubchem Compound ID5316763
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID825
DrugBank IDNot Available
HMDB IDHMDB41644
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 ID825
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