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Showing Compound Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) (FDB016470)

Record Information
Version1.0
Creation date2010-04-08 22:12:27 UTC
Update date2019-11-26 03:13:18 UTC
Primary IDFDB016470
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoscoparin 2''-(6-(E)-p-coumaroylglucoside)
DescriptionIsoscoparin 2''-(6-(E)-p-coumaroylglucoside) belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, cucumbers (Cucumis sativus), and rice (Oryza sativa). This could make isoscoparin 2''-(6-(e)-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoscoparin 2''-(6-(E)-p-coumaroylglucoside).
CAS Number99445-33-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP1.52ALOGPS
logP0.75ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity186.46 m³·mol⁻¹ChemAxon
Polarizability75.29 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC37H38O18
IUPAC name[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI IdentifierInChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+
InChI KeyPLLYYRRPIIWFON-RUDMXATFSA-N
Isomeric SMILESCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1
Average Molecular Weight770.6868
Monoisotopic Molecular Weight770.205814412
Classification
Description Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid C-glycosides
Alternative Parents
Substituents
  • Flavonoid c-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Phenolic glycoside
  • Coumaric acid ester
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Styrene
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Oxane
  • Enoate ester
  • Vinylogous acid
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsoscoparin 2''-(6-(E)-p-coumaroylglucoside), TBDMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gvk-0300902600-feff61cbf29542e8c0002016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0300900000-87a5fc213f8504d8f2e42016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-0409500000-5bd8d804db87f415b0b32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0911201400-0132e1020538c5cc6d932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0901300100-6c736adf42fd59a704082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1903300000-90e858390dd2bca094e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-b774b12a9096f9aed9192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-b774b12a9096f9aed9192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0300009600-a079329eb84ca623acbb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000900-9c1860f1744186d571c22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000000900-c47a172765a63eba58662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ri-0920025500-1de7ff9627c819d1db382021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID314
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37423
CRC / DFC (Dictionary of Food Compounds) IDKRG72-T:KRG74-V
EAFUS IDNot Available
Dr. Duke IDISOSCOPARIN-2"-GLUCOSIDE-6"'-P-COUMARIC-ESTER
BIGG IDNot Available
KNApSAcK IDC00006334
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.