KB 2 (CHEM027842)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:01:02 UTC
Update Date2016-11-09 01:18:32 UTC
Accession NumberCHEM027842
Identification
Common NameKB 2
ClassSmall Molecule
DescriptionKB 2 is found in breadfruit. KB 2 is a constituent of Artocarpus communis (breadfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,2',4',5'-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavoneHMDB
KB-2HMDB
PhosphomannanHMDB
Phosphomannan backboneHMDB
Chemical FormulaC25H26O8
Average Molecular Mass454.469 g/mol
Monoisotopic Mass454.163 g/mol
CAS Registry Number133740-64-4
IUPAC Name5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one
Traditional Name5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one
SMILESCC(C)(O)CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=CC(O)=C(O)C=C1O
InChI IdentifierInChI=1S/C25H26O8/c1-24(2,31)7-5-13-21(30)20-18(29)11-19-12(6-8-25(3,4)33-19)23(20)32-22(13)14-9-16(27)17(28)10-15(14)26/h6,8-11,26-29,31H,5,7H2,1-4H3
InChI KeyHENAAGIOPZLIKO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent3-prenylated flavones
Alternative Parents
Substituents
  • 3-prenylated flavone
  • Pyranoflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Hydroxyquinol derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.01 g/LALOGPS
logP3.61ALOGPS
logP3.85ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.83 m³·mol⁻¹ChemAxon
Polarizability47.7 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, Positivesplash10-052u-9114800000-7a22be051fa0ac315be5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-3200049000-56335fcc08f811dbfd60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0003900000-77c85caf26750fca7424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m0-3009700000-828ec56e3024980f65d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-4059000000-ce3aad880f6b5f658f9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-0f70e2c9b6ee24032a92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0005900000-baa046ec5908f01ec2feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2938300000-ba7a1a99aaa3f3804eecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-263ecd3bd387cbadede1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-263ecd3bd387cbadede1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-0191200000-181d2e8b852992a6598dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-5773dd58db6fdc78a301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-5773dd58db6fdc78a301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-0090400000-6106c86d3bfba32fbb50Spectrum
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 IDHMDB0033666
FooDB IDFDB011769
Phenol Explorer IDNot Available
KNApSAcK IDC00004105
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10283325
ChEBI IDNot Available
PubChem Compound ID14630497
Kegg Compound IDC02347
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.