Kaempferol 3,4'-diglucoside 7-(2-feruloylglucoside) (CHEM032110)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:08:53 UTC
Update Date2016-11-09 01:19:24 UTC
Accession NumberCHEM032110
Identification
Common NameKaempferol 3,4'-diglucoside 7-(2-feruloylglucoside)
ClassSmall Molecule
DescriptionKaempferol 3,4'-diglucoside 7-(2-feruloylglucoside) is found in onion-family vegetables. Kaempferol 3,4'-diglucoside 7-(2-feruloylglucoside) is isolated from Chinese chives (Allium tuberosum) leaf.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Kaempferol 3,4'-diglucoside-7-(2''-ferulylglucoside)HMDB
4,5-Dihydroxy-2-[(5-hydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O24
Average Molecular Mass948.827 g/mol
Monoisotopic Mass948.254 g/mol
CAS Registry Number108887-46-3
IUPAC Name4,5-dihydroxy-2-[(5-hydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name4,5-dihydroxy-2-[(5-hydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(OC6OC(CO)C(O)C(O)C6O)C=C5)=C(OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1
InChI IdentifierInChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)66-40-35(56)31(52)26(15-46)65-43(40)61-19-11-21(48)28-23(12-19)62-38(39(32(28)53)67-42-37(58)34(55)30(51)25(14-45)64-42)17-4-6-18(7-5-17)60-41-36(57)33(54)29(50)24(13-44)63-41/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3-
InChI KeySJOFKYITWVGVEV-OQFOIZHKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Methoxyphenol
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Phenol ether
  • Anisole
  • Methoxybenzene
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Pyran
  • Oxane
  • Monocyclic benzene moiety
  • Fatty acyl
  • Monosaccharide
  • Benzenoid
  • Enoate ester
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Acetal
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • 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 Solubility1.14 g/LALOGPS
logP0.4ALOGPS
logP-1.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area380.2 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity219.6 m³·mol⁻¹ChemAxon
Polarizability93.16 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00m4-0300443904-95afcc3c8ed5f70c67a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0300935400-d13c2776f521bce48205Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0300914200-3c5f4d712bba54728f16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002p-0700127928-e4f874e4a99a29ac49a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-0900243513-7ec10e473e586f8d9b36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-0900403000-17a32564012802f99a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000009-803f69f065bfc3b879b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000509-4c5f552c7b8ea823768eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000000901-ad023746ad8c47d1e40fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000902-6bdd95752f4fbf5ac556Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000k-0000000909-9e731af607f5470d2733Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000900-18589d4f34dcca3daef3Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0038763
FooDB IDFDB018180
Phenol Explorer IDNot Available
KNApSAcK IDC00005925
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752457
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.