Cajanone (CHEM027953)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:06:53 UTC
Update Date2016-11-09 01:18:34 UTC
Accession NumberCHEM027953
Identification
Common NameCajanone
ClassSmall Molecule
DescriptionCajanone is found in pigeon pea. Cajanone is a constituent of Cajanus cajan (pigeon pea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ciHMDB
Chemical FormulaC25H26O6
Average Molecular Mass422.470 g/mol
Monoisotopic Mass422.173 g/mol
CAS Registry Number63006-48-4
IUPAC Name6-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-one
Traditional Namecajanone
SMILESCC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O
InChI IdentifierInChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3
InChI KeyBAKSOIVZFARRJC-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
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0051 g/LALOGPS
logP4.09ALOGPS
logP5.36ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.91ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.31 m³·mol⁻¹ChemAxon
Polarizability45.07 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-3916600000-fe5f2f7240dcfae25e4eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-3008049000-7b6bf3e217a5b012a793Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1044900000-6481f1f77f63a0e5cf17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4649400000-1eda4c25dd9b7698e61cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-7951100000-db4ac68ea859ed82bf18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0010900000-2d80a15a7ab77b26bddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0491400000-083957b1a299221b0085Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0911000000-a582fdeaeebdf924a136Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-1a0e5664f3fc8624ecf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-0263900000-0a1c67a347fcb5862334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-0392000000-cb7ebb6eb9e12ad63e8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-0015900000-6ebd4b8b637e7f72506aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-0049400000-dc08aaf893731fb22813Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-0895100000-4f009519015b1cdffcb9Spectrum
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 IDHMDB0033804
FooDB IDFDB011967
Phenol Explorer IDNot Available
KNApSAcK IDC00009560
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID288223
ChEBI IDNot Available
PubChem Compound ID325518
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.