Posted inUncategorized

Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside)

July 21, 2017
Common Name

Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) Description

Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is found in coffee and coffee products. Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is a constituent of leaves of Quercus ilex (holly oak) Kaempferol is a natural flavonoid that has been isolated from tea, broccoli, Delphinium, Witch-hazel, grapefruit, brussel sprouts, apples and other plant sources. Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is a yellow crystalline solid with a melting point of 276-278 °C. It is slightly soluble in water but soluble in hot ethanol and diethyl ether.Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

Synonyms

Not Available Chemical Formlia

C43H36O17 Average Molecliar Weight

824.7357 Monoisotopic Molecliar Weight

824.195249726 IUPAC Name

4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate Traditional Name

4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate CAS Registry Number

94474-72-3 SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)C=CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-

InChI Key

CVBQXRRJAJMJSI-UEBQKXMZSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

Flavonoid glycosides Direct Parent

Flavonoid-3-O-glycosides Alternative Parents

  • Flavones
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Coumaric acid esters
  • Coumaric acids and derivatives
  • Cinnamic acid esters
  • O-glycosyl compounds
  • Chromones
  • Tricarboxylic acids and derivatives
  • Phenylpropenes
  • Styrenes
  • Resorcinols
  • Pyranones and derivatives
  • Fatty acid esters
  • Oxanes
  • Monosaccharides
  • Vinylogous acids
  • Heteroaromatic compounds
  • Enoate esters
  • Acetate salts
  • Oxacyclic compounds
  • Acetals
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Coumaric acid ester
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Tricarboxylic acid or derivatives
  • Phenylpropene
  • Styrene
  • Resorcinol
  • Pyranone
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Acetate salt
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point280 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0094 mg/mLALOGPS logP4.81ALOGPS logP6.5ChemAxon logS-4.9ALOGPS pKa (Strongest Acidic)6.43ChemAxon pKa (Strongest Basic)-4.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count13ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area251.11 Å2ChemAxon Rotatable Bond Count16ChemAxon Refractivity208.69 m3·mol-1ChemAxon Polarizability79.64 Å3ChemAxon Number of Rings6ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000637 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29503 Metagene Link

    HMDB29503 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Bexagliflozin

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 23933152

    Last updated on
    Posted inUncategorized

    Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside)

    July 21, 2017
    Common Name

    Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) Description

    Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is found in coffee and coffee products. Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is a constituent of leaves of Quercus ilex (holly oak) Kaempferol is a natural flavonoid that has been isolated from tea, broccoli, Delphinium, Witch-hazel, grapefruit, brussel sprouts, apples and other plant sources. Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) is a yellow crystalline solid with a melting point of 276-278 °C. It is slightly soluble in water but soluble in hot ethanol and diethyl ether.Kaempferol 3-(3,6-diacetyl-2,4-di-p-coumaroylrhamnoside) belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29503 (Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside))

    Synonyms

    Not Available Chemical Formlia

    C43H36O17 Average Molecliar Weight

    824.7357 Monoisotopic Molecliar Weight

    824.195249726 IUPAC Name

    4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate Traditional Name

    4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate CAS Registry Number

    94474-72-3 SMILES

    CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)C=CC1=CC=C(O)C=C1

    InChI Identifier

    InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-

    InChI Key

    CVBQXRRJAJMJSI-UEBQKXMZSA-N Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    Flavonoid glycosides Direct Parent

    Flavonoid-3-O-glycosides Alternative Parents

  • Flavones
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Coumaric acid esters
  • Coumaric acids and derivatives
  • Cinnamic acid esters
  • O-glycosyl compounds
  • Chromones
  • Tricarboxylic acids and derivatives
  • Phenylpropenes
  • Styrenes
  • Resorcinols
  • Pyranones and derivatives
  • Fatty acid esters
  • Oxanes
  • Monosaccharides
  • Vinylogous acids
  • Heteroaromatic compounds
  • Enoate esters
  • Acetate salts
  • Oxacyclic compounds
  • Acetals
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Coumaric acid ester
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Tricarboxylic acid or derivatives
  • Phenylpropene
  • Styrene
  • Resorcinol
  • Pyranone
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Acetate salt
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point280 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0094 mg/mLALOGPS logP4.81ALOGPS logP6.5ChemAxon logS-4.9ALOGPS pKa (Strongest Acidic)6.43ChemAxon pKa (Strongest Basic)-4.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count13ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area251.11 Å2ChemAxon Rotatable Bond Count16ChemAxon Refractivity208.69 m3·mol-1ChemAxon Polarizability79.64 Å3ChemAxon Number of Rings6ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000637 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29503 Metagene Link

    HMDB29503 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Bexagliflozin

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 23933152

    Last updated on