Shinflavanone (CHEM034351)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:51:17 UTC
Update Date2016-11-09 01:21:06 UTC
Accession NumberCHEM034351
Identification
Common NameShinflavanone
ClassSmall Molecule
DescriptionShinflavanone is found in herbs and spices. Shinflavanone is a constituent of Glycyrrhiza glabra (licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanoneHMDB
Chemical FormulaC25H26O4
Average Molecular Mass390.472 g/mol
Monoisotopic Mass390.183 g/mol
CAS Registry Number157414-03-4
IUPAC Name4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one
Traditional Name4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one
SMILESCC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2
InChI IdentifierInChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3
InChI KeyNEIURIYDQMKXIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct Parent3'-prenylated flavanones
Alternative Parents
Substituents
  • 3'-prenylated flavanone
  • Pyranoflavonoid
  • 4'-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Monohydroxyflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.0011 g/LALOGPS
logP5.05ALOGPS
logP5.42ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.27ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity115.96 m³·mol⁻¹ChemAxon
Polarizability44.38 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-2509000000-a138d90e118a32ee6b81Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-052b-5311900000-381ab37c204d150893b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1219000000-eaef7b9832a2db14074cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi9-7539000000-bf8dcdfa010f9f2f6c86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9701000000-e33616c35c71ba0f8766Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-55f1ccfb2e2a8879eec1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000000-c44e8d68f193e30a3021Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08mr-1948000000-d530db691b994e3d3518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-9b2c923cdb4ed81cca33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udm-0496000000-31ccfb13da873093e819Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0390000000-42f8c054d5124a943de8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-2acd05eb790c910363d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0079000000-0fe3c98e0ff65630f235Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0930000000-8ebeb9780684da7b569dSpectrum
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 IDHMDB0041217
FooDB IDFDB021116
Phenol Explorer IDNot Available
KNApSAcK IDC00014227
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8515809
ChEBI IDNot Available
PubChem Compound ID10340350
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.