3,5,7-Trihydroxy-4',6-dimethoxyflavanone (CHEM033535)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:14:34 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033535
Identification
Common Name3,5,7-Trihydroxy-4',6-dimethoxyflavanone
ClassSmall Molecule
Description3,5,7-Trihydroxy-4',6-dimethoxyflavanone is found in european plum. 3,5,7-Trihydroxy-4',6-dimethoxyflavanone is a constituent of the heartwood of Prunus domestica (plum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
((4-(Phenylsulfinyl)-1,3-butadienyl)sulfonyl)benzeneHMDB
3,5,7-Trihydroxy-6,4'-dimethoxyflavanoneHMDB
Phenyl 4-(phenylsulfinyl)-1,3-butadienyl sulfoneHMDB
Chemical FormulaC17H16O7
Average Molecular Mass332.305 g/mol
Monoisotopic Mass332.090 g/mol
CAS Registry Number143114-81-2
IUPAC Name3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=CC=C(C=C1)C1OC2=C(C(=O)C1O)C(O)=C(OC)C(O)=C2
InChI IdentifierInChI=1S/C17H16O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,15-16,18,20-21H,1-2H3
InChI KeyMEROIHPPFMVPPD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent6-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • Flavanone
  • Flavanonol
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavan
  • Chromone
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.48 g/LALOGPS
logP2ALOGPS
logP2.11ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.57 m³·mol⁻¹ChemAxon
Polarizability33.26 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, Positivesplash10-0fk9-0915000000-e0e33f7db25a5a12a171Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-003r-3911570000-4324a9f5fc409fbf4732Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0109000000-5f3938c5ffe303c245a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0908000000-61110473d111fd138697Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-1910000000-4e61a3def54187295cdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0209000000-e4ee79802a1ea35dcc20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0928000000-4425113759b0eed8f1e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-4920000000-7c205f6d9592381a5b38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-672be3fb3a916b6e4ef5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0129000000-0d8c24104daef7edc765Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-4960000000-bf94b3bb50ea5a730d6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0229000000-b4815897d895f2764eb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0489000000-afc813c3ac9034ca94d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0910000000-c53910f1d7b8e6faa1beSpectrum
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 IDHMDB0040320
FooDB IDFDB020043
Phenol Explorer IDNot Available
KNApSAcK IDC00008566
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014930
ChEBI ID175239
PubChem Compound ID131752792
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.