4',7-Dihydroxy-2',5-dimethoxyisoflavanone (CHEM031205)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:28:42 UTC
Update Date2016-11-09 01:19:13 UTC
Accession NumberCHEM031205
Identification
Common Name4',7-Dihydroxy-2',5-dimethoxyisoflavanone
ClassSmall Molecule
Description4',7-Dihydroxy-2',5-dimethoxyisoflavanone is found in pulses. 4',7-Dihydroxy-2',5-dimethoxyisoflavanone is isolated from Phaseolus coccineus (scarlet runner bean).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7,4'-Dihydroxy-5,2'-dimethoxyisoflavanoneHMDB
Chemical FormulaC17H16O6
Average Molecular Mass316.305 g/mol
Monoisotopic Mass316.095 g/mol
CAS Registry Number99965-02-3
IUPAC Name7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=C(C=CC(O)=C1)C1COC2=CC(O)=CC(OC)=C2C1=O
InChI IdentifierInChI=1S/C17H16O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
InChI KeyVXWBAOPTFLXYTN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent5-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 2p-methoxyisoflavonoid-skeleton
  • 5-methoxyisoflavonoid-skeleton
  • Isoflavanone
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • Chromone
  • Methoxyphenol
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Aryl ketone
  • Aryl alkyl ketone
  • Phenol ether
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • 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 Solubility0.074 g/LALOGPS
logP2.78ALOGPS
logP2.07ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.83ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.62 m³·mol⁻¹ChemAxon
Polarizability31.41 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, Positivesplash10-000i-0962000000-a76b8107fa718a8255e9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0072-2774900000-833814de44241e6a2cffSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0439000000-7f53f047f070f95458a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0943000000-3ffe30fbff9b9fb02f74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-2910000000-53acc209a931cfe9c7c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-d76383295855e42677e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0897000000-f9a87e05361cb27e2889Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9870000000-cce6de031fa37955679aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0309000000-a46c2a9543854b286550Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xs-0988000000-b9940917318a76e8b208Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1975000000-cecab9961da5526df8f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-d70abb7d3eab21266d84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0914000000-65f4a8edd63d9cf6455cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0arc-1930000000-af7d5df23ee33b1b2776Spectrum
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 IDHMDB0037749
FooDB IDFDB016888
Phenol Explorer IDNot Available
KNApSAcK IDC00009954
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24842929
ChEBI IDNot Available
PubChem Compound ID44257395
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.