(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone (CHEM033520)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:13:58 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033520
Identification
Common Name(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone
ClassSmall Molecule
Description(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone is found in fruits. (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone is a constituent of Artocarpus communis (breadfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H28O5
Average Molecular Mass396.476 g/mol
Monoisotopic Mass396.194 g/mol
CAS Registry Number116207-28-4
IUPAC Name2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-1-benzopyran-4-one
SMILESCC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2
InChI IdentifierInChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+
InChI KeyXCUBCLPUFODHKK-GIDUJCDVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct Parent2'-prenylated flavanones
Alternative Parents
Substituents
  • 2'-prenylated flavanone
  • Flavanone
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Catechol
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.0044 g/LALOGPS
logP4.86ALOGPS
logP5.53ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.88 m³·mol⁻¹ChemAxon
Polarizability44.05 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-7239000000-798a5bc891b1053d7ce1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0002-2000090000-00df538a808db9e648abSpectrum
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, Positivesplash10-0002-1229000000-0dbdb510b2f6fb79a4eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-7955000000-fb15bc340e6e066c9224Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9722000000-412c904ddfe516ba84daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-588e4c9800fbaef73ebdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0219000000-6ade35ab9426197ee5c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05p9-3946000000-a60907ead9c3352a1318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b4d912e6c767a3f77b44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0904000000-f3e7f17bc6a3b825817bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0920000000-2840c09f24bd03340a37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-2a27c1dbd7df98e74610Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0709000000-a2d03dad15ef39564fe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0190000000-6cc79fa94c0e5a7ac1d4Spectrum
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 IDHMDB0040305
FooDB IDFDB020028
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014922
ChEBI ID175169
PubChem Compound ID131752788
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.