2',3,5-Trihydroxy-5',7-dimethoxyflavanone (CHEM033660)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:20:07 UTC
Update Date2016-11-09 01:20:58 UTC
Accession NumberCHEM033660
Identification
Common Name2',3,5-Trihydroxy-5',7-dimethoxyflavanone
ClassSmall Molecule
Description2',3,5-Trihydroxy-5',7-dimethoxyflavanone is found in tea. 2',3,5-Trihydroxy-5',7-dimethoxyflavanone is isolated from Blumea balsamifera (sambong).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5,2'-Trihydroxy-7,5'-dimethoxyflavanoneHMDB
Chemical FormulaC17H16O7
Average Molecular Mass332.305 g/mol
Monoisotopic Mass332.090 g/mol
CAS Registry Number74175-80-7
IUPAC Name3,5-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name3,5-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=CC(C2OC3=CC(OC)=CC(O)=C3C(=O)C2O)=C(O)C=C1
InChI IdentifierInChI=1S/C17H16O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,16-19,21H,1-2H3
InChI KeyIDHBLUADTOWECE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • Flavanone
  • Flavanonol
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Flavan
  • Chromone
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • 4-alkoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Anisole
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.49 g/LALOGPS
logP1.96ALOGPS
logP2.11ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.57 m³·mol⁻¹ChemAxon
Polarizability32.89 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, Positivesplash10-0udr-0916000000-71dd9b9c224b412b40c4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0059-9480480000-cb84d63211a640629fcfSpectrum
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, Positivesplash10-001i-0109000000-1312b468e9607cf20c25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uyr-0915000000-6b4e1fc53e0354709593Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ds-2900000000-987ecef896a3bb204541Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0209000000-cb7770d70945fe4a3428Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0937000000-578ec541c00c8d58907eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abj-4940000000-6226e0f286bc4a3e6425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-672be3fb3a916b6e4ef5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0309000000-57fff495dfdf8e17fe0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-2b842a891a8d3805a937Spectrum
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 IDHMDB0040482
FooDB IDFDB020241
Phenol Explorer IDNot Available
KNApSAcK IDC00008573
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014947
ChEBI ID175240
PubChem Compound ID131752832
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.