Kaempferide (CHEM030960)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:17:27 UTC
Update Date2016-11-09 01:19:10 UTC
Accession NumberCHEM030960
Identification
Common NameKaempferide
ClassSmall Molecule
DescriptionA monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1.3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyroneChEBI
4'-O-MethylkaempferolChEBI
CampherideChEBI
Kaempferol 4'-methyl etherChEBI
KempferideKegg
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyroneHMDB
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9ciHMDB
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-oneHMDB
3,5,7-Trihydroxy-4'-methoxy-flavoneHMDB
4'-Methoxy-3,5,7-trihydroxy-flavanoneHMDB
4'-Methoxy-3,5,7-trihydroxyflavoneHMDB
4'-MethylkaempferolHMDB
5,7-Dihydroxy-4'-methoxyflavonolHMDB
KaemferideHMDB
KaempferidHMDB
KampferideHMDB
KampherideHMDB
3 5 7-Trihydroxy-4'-methoxyflavoneMeSH
Chemical FormulaC16H12O6
Average Molecular Mass300.263 g/mol
Monoisotopic Mass300.063 g/mol
CAS Registry Number491-54-3
IUPAC Name3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Namekaempferide
SMILESCOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI IdentifierInChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
InChI KeySQFSKOYWJBQGKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.075 g/LALOGPS
logP2.48ALOGPS
logP2.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.36 m³·mol⁻¹ChemAxon
Polarizability29.73 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, Positivesplash10-00dr-0791000000-3624bd10f2d622665fc6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fkc-2271950000-26095b3d4aa33777ac68Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014i-0940000000-563e589b151a0bfb9b74Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0lz9-0960000000-0dce6ae0f50391aaacb9Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-001i-0190000000-172ba30afca1dd6391feSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-001i-0190000000-172ba30afca1dd6391feSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-001i-0190000000-172ba30afca1dd6391feSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-001j-0090000000-847e2fc8fc2afde2e8a4Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0lz9-0960000000-0dce6ae0f50391aaacb9Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-001i-0190000000-172ba30afca1dd6391feSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0002-0091000000-57350f569441ea5d880fSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-03fr-0960000000-979796d59b40dcf37939Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0002-0092000000-04e7a3c959e15791ba36Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000t-0290000000-fa97943058aecfae6424Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0lz9-1930000000-02a76c9065a4d7efea34Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000t-1390000000-6bcab21096c8f7188eacSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0002-0090000000-e9170e82b1995679aeb3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001j-0190000000-a2ea43e49a14ecee430eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0pc0-0930000000-7f0eb2e35a23d80bbe81Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-001j-0090000000-847e2fc8fc2afde2e8a4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0lz9-0960000000-0dce6ae0f50391aaacb9Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-001i-0190000000-172ba30afca1dd6391feSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0002-0091000000-57350f569441ea5d880fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-03fr-0960000000-979796d59b40dcf37939Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-1159-0930000000-fb55dee1323e58f25e98Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-12a44455eca1e94a85f5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Negativesplash10-0a59-3900000000-f0a4df30fb787632707dSpectrum
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 IDHMDB0037441
FooDB IDFDB016499
Phenol Explorer IDNot Available
KNApSAcK IDC00001060
BiGG IDNot Available
BioCyc IDCPD-7252
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkKaempferide
Chemspider ID4444985
ChEBI ID6099
PubChem Compound ID5281666
Kegg Compound IDC10098
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19571393
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22993853
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23123452
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23208771
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23311465
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.