Kanzonol N (CHEM034234)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:46:02 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034234
Identification
Common NameKanzonol N
ClassSmall Molecule
DescriptionKanzonol N is found in herbs and spices. Kanzonol N is a constituent of the roots of Glycyrrhiza uralensis (Chinese licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3R)-8-Carboxyaldehyde-7,2',4'-trihydroxy-5-methoxy-3'-prenylisoflavanHMDB
Chemical FormulaC22H24O6
Average Molecular Mass384.422 g/mol
Monoisotopic Mass384.157 g/mol
CAS Registry Number156250-71-4
IUPAC Name3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
Traditional Name3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
SMILESCOC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1
InChI IdentifierInChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3
InChI KeyANRYVYXUTFJPOR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent5-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 5-methoxyisoflavonoid-skeleton
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Resorcinol
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • 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 Solubility0.012 g/LALOGPS
logP3.57ALOGPS
logP4.82ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.65ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity108.23 m³·mol⁻¹ChemAxon
Polarizability41.05 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-014l-1309000000-83e3c688392da33fc309Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-000i-1000090000-4d65f917c834ce6418e5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0918000000-c70464323e7dbb6e8370Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-1933000000-d72eca9e0760d9db3b97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-3901000000-0fb7b298ee08de94f741Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0219000000-24bf582e9e40b909e0e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0936000000-901795ab3c451e04edb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-1911000000-7f7c6584addde30a5c9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0009000000-c1ec17d8dcc5f6705531Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0129000000-ea2f4023adca3110c247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0976000000-a5ee2eb1fc15a122bc4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-30d2b8786aad6ec803f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053i-0009000000-19637e075671c917fc1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f80-0739000000-45b40ab0a60a9b864914Spectrum
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 IDHMDB0041100
FooDB IDFDB020982
Phenol Explorer IDNot Available
KNApSAcK IDC00019327
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015104
ChEBI ID175909
PubChem Compound ID131753028
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.