Kanzonol T (CHEM023530)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:07:20 UTC
Update Date2016-11-09 01:17:43 UTC
Accession NumberCHEM023530
Identification
Common NameKanzonol T
ClassSmall Molecule
DescriptionKanzonol T is found in herbs and spices. Kanzonol T is a constituent of Glycyrrhiza glabra (licorice)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavoneHMDB
Chemical FormulaC25H26O7
Average Molecular Mass438.470 g/mol
Monoisotopic Mass438.168 g/mol
CAS Registry Number181476-22-2
IUPAC Name5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-hydroxy-3-methylbutyl)chromen-4-one
SMILESCC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O
InChI IdentifierInChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
InChI KeySBSQRDFJISUOGV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct Parent6-prenylated isoflavanones
Alternative Parents
Substituents
  • 6-prenylated isoflavanone
  • Pyranoisoflavonoid
  • Isoflavone
  • Hydroxyisoflavonoid
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Vinylogous acid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.0071 g/LALOGPS
logP4.02ALOGPS
logP4.64ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.89ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.31 m³·mol⁻¹ChemAxon
Polarizability47.27 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-05fr-6004900000-b022555221bbf2eacfdaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-002u-7200449000-882e894f6319ef9c78beSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0002900000-ddfc4ebdf3dda510b88dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-2009600000-695dca3ef1adf71b3992Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3029200000-7b87c98357b52cdca87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0001900000-a7c5ddff8765ebc77802Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n0-0224900000-177b7e9a0211ea411f33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0903000000-5c570498b0948d1adc1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009200000-78faa22390d0b9ca377cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-2608d69ec1c3e16799a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-1019000000-b3c46485ccc5474753cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0e90d28b062914fe4abaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0004900000-55cf576ed5682187211aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vw-0109000000-4bd8c0ec8d5f2801d935Spectrum
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 IDHMDB0029904
FooDB IDFDB001154
Phenol Explorer IDNot Available
KNApSAcK IDC00019474
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776799
ChEBI ID171677
PubChem Compound ID101999902
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.