4',5-Dihydroxy-3',7-dimethoxyisoflavone (CHEM028099)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:13:12 UTC
Update Date2016-11-09 01:18:36 UTC
Accession NumberCHEM028099
Identification
Common Name4',5-Dihydroxy-3',7-dimethoxyisoflavone
ClassSmall Molecule
Description4',5-Dihydroxy-3',7-dimethoxyisoflavone is found in green vegetables. 4',5-Dihydroxy-3',7-dimethoxyisoflavone is a constituent of Pterocarpus soyauxii.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3',7-Di-O-methylorobolHMDB
5,4'-Dihydroxy-7,3'-dimethoxyisoflavoneHMDB
7,3'-DimethylorobolHMDB
Chemical FormulaC17H14O6
Average Molecular Mass314.290 g/mol
Monoisotopic Mass314.079 g/mol
CAS Registry Number104668-88-4
IUPAC Name5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Name7,3'-dimethylorobol
SMILESCOC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-0491000000-84c8d58841715347955eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0076-1142900000-96cef757fdaca0e07e71Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-eb8de1c5f91eb3eeff53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-781e19bfc23a92ca394dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2690000000-a4846fab936d9d5dd344Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-dea3a5ac6489bf14d9e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0039000000-47ee7b5a25ceca172d84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-1390000000-2b4c4b1364be840a754dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc9455826Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0079000000-6076540f9a31549f119aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-0290000000-8da183c90dc561502fb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-7de0838ce42e39b4551bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ec-0390000000-83a5dd83a8b47774e77bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033989
FooDB IDFDB012222
Phenol Explorer IDNot Available
KNApSAcK IDC00009847
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24842847
ChEBI IDNot Available
PubChem Compound ID13845970
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.