Record Information
Version1.0
Creation date2010-04-08 22:04:26 UTC
Update date2015-07-20 21:30:24 UTC
Primary IDFDB000087
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxyphloretin
DescriptionA polyphenol compound found in foods of plant origin [PhenolExplorer; Access personnal copy]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3,4,2',4',6'-Pentahydroxydihydrochalconedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.78ALOGPS
logP3.59ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.69 m³·mol⁻¹ChemAxon
Polarizability28.68 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O6
IUPAC name3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
InChI IdentifierInChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2
InChI KeyInChIKey=CNABJBYLQABXJR-UHFFFAOYSA-N
Isomeric SMILESOC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1
Average Molecular Weight290
Monoisotopic Molecular Weight290
Classification
DescriptionThis compound belongs to the class of organic compounds known as chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct ParentChalcones and dihydrochalcones
Alternative Parents
Substituents
  • Chalcone or dihydrochalcone
  • Cinnamylphenol
  • 2'-hydroxy-dihydrochalcone
  • Butyrophenone
  • Acylphloroglucinol derivative
  • Phloroglucinol derivative
  • Benzenetriol
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • 1,2-diphenol
  • Benzoyl
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Polyol
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1910000000-0ef84a28c69644200d52View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-000i-1021039000-ac982bae5c6afd154a17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0390000000-be8ff35e854b5cde9c9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0920000000-2e8a36fe989fe1d5ef88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900000000-02a72420e5d008353b74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0290000000-e1610d765c2a1143c872View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-0940000000-ca10ba93055f5da39432View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2920000000-220041e6e32f789cb0e3View in MoNA
ChemSpider ID9953627
ChEMBL IDCHEMBL492818
KEGG Compound IDNot Available
Pubchem Compound ID11778945
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID115
DrugBank IDNot Available
HMDB IDHMDB29253
CRC / DFC (Dictionary of Food Compounds) IDKPP23-K:KPP23-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00007942
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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