(R)-Kanzonol Y (CHEM025245)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:15:40 UTC
Update Date2016-11-09 01:18:02 UTC
Accession NumberCHEM025245
Identification
Common Name(R)-Kanzonol Y
ClassSmall Molecule
Description(R)-Kanzonol Y is found in herbs and spices. (R)-Kanzonol Y is a constituent of Glycyrrhiza glabra (licorice)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,2',4',alpha-Tetrahydroxy-3,5'-diprenyldihydrochalconeHMDB
Kanzonol yHMDB
Chemical FormulaC25H30O5
Average Molecular Mass410.503 g/mol
Monoisotopic Mass410.209 g/mol
CAS Registry Number184584-87-0
IUPAC Name1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one
Traditional Name1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one
SMILESCC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O
InChI IdentifierInChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3
InChI KeyDKIYWPRXYDNQFG-UHFFFAOYSA-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
  • Phenylketone
  • Benzoyl
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Acyloin
  • Monocyclic benzene moiety
  • Alpha-hydroxy ketone
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.96ALOGPS
logP6.14ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.59ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.7 m³·mol⁻¹ChemAxon
Polarizability45.23 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, Positivesplash10-056r-1954000000-228c9cb7292221bbd04dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-001i-3012009000-088b2b4a8dd331307c03Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0539700000-c986488e581dfe4c58c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-3985100000-6be7c9f2288f35616536Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5911000000-508ca620eb5aca157531Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0150900000-b7b4eac0458d6de6d434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-2791200000-56d886c045585ddec761Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2910000000-d833c5ed0f72281a6f3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0459500000-43fe9d710b281505f43dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1579000000-3ddcd57402cefd333d92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-5911000000-e1a12c501e91f1744c3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-89bcf809903eeca451caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0943800000-c2124bcc535ef2bc8518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arc-1912000000-1149ffe7ab154a30230aSpectrum
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 IDHMDB0031361
FooDB IDFDB003428
Phenol Explorer IDNot Available
KNApSAcK IDC00014617
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013348
ChEBI ID176021
PubChem Compound ID85088559
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.