2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone (CHEM026828)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:15:47 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026828
Identification
Common Name2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone
ClassSmall Molecule
Description2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone is found in fruits. 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone is a constituent of Artocarpus communis (breadfruit)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,2',4'-Tetrahydroxy-2-geranyldihydrochalconeHMDB
AC-5-1HMDB
AC 5-1MeSH
Chemical FormulaC25H30O5
Average Molecular Mass410.503 g/mol
Monoisotopic Mass410.209 g/mol
CAS Registry Number113866-89-0
IUPAC Name1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one
Traditional Name1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one
SMILESCC(C)=CCC\C(C)=C\CC1=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC(O)=C1O
InChI IdentifierInChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+
InChI KeyFVNFXIPJDHVJGE-REZTVBANSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxy-dihydrochalcones
Alternative Parents
Substituents
  • 2'-hydroxy-dihydrochalcone
  • Cinnamylphenol
  • Alkyl-phenylketone
  • Butyrophenone
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Aromatic monoterpenoid
  • Phenylketone
  • Catechol
  • Resorcinol
  • Benzoyl
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0036 g/LALOGPS
logP4.93ALOGPS
logP6.63ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.87ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity121.75 m³·mol⁻¹ChemAxon
Polarizability46.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4946000000-1ecc2705cc3ccfe60cc0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-001i-2000109000-7d5ef8377d5c44c14053Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0436900000-5306875ef670b1334f3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1922000000-0a54d407adb14f8085a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3900000000-124ceabc9f1ce1c55db0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0101900000-58747b9449a823252c58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0735900000-11c05cb5f3eef965e98fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3914000000-c9dcbff38d03983283fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2422900000-be7f410f2cca19367f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9715100000-a5078baa070c2129e918Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02a6-9601000000-188d0751d06ccf4789b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-db39b11405f8785914dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0944500000-f11938968cc368e7d869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3901000000-3153bd0df2b58e506c76Spectrum
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 IDHMDB0032005
FooDB IDFDB008700
Phenol Explorer IDNot Available
KNApSAcK IDC00008018
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4952507
ChEBI IDNot Available
PubChem Compound ID6449829
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.