Kanzonol G (CHEM033766)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:25:11 UTC
Update Date2016-11-09 01:20:59 UTC
Accession NumberCHEM033766
Identification
Common NameKanzonol G
ClassSmall Molecule
DescriptionKanzonol G is found in herbs and spices. Kanzonol G is a constituent of Glycyrrhiza uralensis (Chinese licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-5,2',4'-Trihydroxy-7-methoxy-6,3'-diprenylisoflavanoneHMDB
2',4',5-Trihydroxy-7-methoxy-3',6-diprenylisoflavanoneHMDB
Chemical FormulaC26H30O6
Average Molecular Mass438.513 g/mol
Monoisotopic Mass438.204 g/mol
CAS Registry Number152511-45-0
IUPAC Name3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C
InChI IdentifierInChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3
InChI KeyOWVFKLIUBOKWCT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct Parent3'-prenylated isoflavanones
Alternative Parents
Substituents
  • 3'-prenylated isoflavanone
  • 7-methoxyisoflavonoid-skeleton
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Anisole
  • Resorcinol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.004 g/LALOGPS
logP4.39ALOGPS
logP6.03ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.63 m³·mol⁻¹ChemAxon
Polarizability48.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gm-2426900000-4b7304f6cd81c89d4902Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00rl-1004039000-2e085a5e2b1aeb64741dSpectrum
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, Positivesplash10-000i-1044900000-77c5533ad4e683b6139fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9657600000-9736994778a02bcd28dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9341200000-0a9a9018c65289052285Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0010900000-fda79ac2f21c625c295bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06tk-0292400000-04fd8a63b4bb43103edcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0911000000-00306626d2abbac4d216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-0009100000-25df92ea9144a83d225aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05rr-0129000000-89e732774b8735f9ee01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-4449000000-ef3399408cdc356fbc4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0030900000-b97acde226281a17cdabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0125900000-b52f78113eef5cf475e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1339400000-a154c50371c1fe30c4d3Spectrum
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 IDHMDB0040613
FooDB IDFDB020404
Phenol Explorer IDNot Available
KNApSAcK IDC00019333
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014973
ChEBI ID175542
PubChem Compound ID131752866
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.