Cyanidin 3-(diferuloylsophoroside) 5-glucoside (CHEM031408)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:37:47 UTC
Update Date2016-11-09 01:19:15 UTC
Accession NumberCHEM031408
Identification
Common NameCyanidin 3-(diferuloylsophoroside) 5-glucoside
ClassSmall Molecule
DescriptionCyanidin 3-(diferuloylsophoroside) 5-glucoside is found in brassicas. Cyanidin 3-(diferuloylsophoroside) 5-glucoside is isolated from red cabbage (Brassica oleracea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H26N2O
Average Molecular Mass274.401 g/mol
Monoisotopic Mass274.205 g/mol
CAS Registry Number29223-00-5
IUPAC Name3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
Traditional Name3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one
SMILESCCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2
InChI IdentifierInChI=1S/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3
InChI KeyXVOGXJDOZKYLGW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • Aryl ketone
  • Aryl alkyl ketone
  • Aralkylamine
  • Piperidine
  • Substituted pyrrole
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • 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 Solubility0.33 g/LALOGPS
logP3.64ALOGPS
logP3.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)15.34ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.13 m³·mol⁻¹ChemAxon
Polarizability33.34 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9320000000-3ca8dd44888ea6db5ea1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0390000000-499bbc95715630dd5eaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2940000000-ee18947dbbe5d726683bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-7900000000-898cf918202911b2c9eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1090000000-1265092ecb814f7a4bfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-4390000000-5440de8bdb8c059b8cd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9200000000-0f4697f39799ed8ff610Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-9dd7e3f8759714e096f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2390000000-fe1fb49a323783f34756Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-9320000000-6c30b198b33471baf101Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f65ed1883e2d82087854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-b5b9267277858b4d4d15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0292-1960000000-8f50131f6f5799e6c8d8Spectrum
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 IDHMDB0037992
FooDB IDFDB017183
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29223
ChEBI IDNot Available
PubChem Compound ID31509
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.