2,7-dihydroxy-4'-methoxyisoflavanone (CHEM041883)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:09 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041883
Identification
Common Name2,7-dihydroxy-4'-methoxyisoflavanone
ClassSmall Molecule
DescriptionA hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H14O5
Average Molecular Mass286.283 g/mol
Monoisotopic Mass286.084 g/mol
CAS Registry NumberNot Available
IUPAC Name2,7-dihydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=CC=C(C=C1)C1C(O)OC2=C(C=CC(O)=C2)C1=O
InChI IdentifierInChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3
InChI KeyPKQQPELXMZRYJY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' 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 Parent4'-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 4p-methoxyisoflavonoid
  • 2-hydroxyisoflavanone
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavanone
  • Isoflavan
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Hemiacetal
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • 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 Solubility0.23 g/LALOGPS
logP2.22ALOGPS
logP2.16ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.21 m³·mol⁻¹ChemAxon
Polarizability29.09 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-63e9cd700034f01a3d1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0590000000-34d638081ea7b7aa9cacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3930000000-df0dad16026d5177bc3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-ee0278f0c9f2f3b98ca0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0890000000-80689a8a043775dcfa19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-069a-3920000000-1a4b5908b2e169e8441dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0090000000-4a9c52f5d76f11da9270Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0940000000-bc97c8e40e4273680622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2920000000-47ef26b9e2b5193d8d2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-14912e1703be5edd027dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0390000000-e00274af536dd3318377Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-2590000000-f0f470863d4ae1c0b08dSpectrum
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 IDHMDB0304048
FooDB IDFDB030307
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-3502
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8036362
ChEBI ID62734
PubChem Compound IDNot Available
Kegg Compound IDC16190
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available