Icariside E5 (CHEM028760)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:40:44 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028760
Identification
Common NameIcariside E5
ClassSmall Molecule
DescriptionIcariside E5 is found in fruits. Icariside E5 is a constituent of ripe fruits of Capsicum annuum var. acuminatum
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC26H34O11
Average Molecular Mass522.542 g/mol
Monoisotopic Mass522.210 g/mol
CAS Registry Number126176-79-2
IUPAC Name(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1=CC(\C=C/CO)=CC(C(CO)CC2=CC(OC)=C(O)C=C2)=C1OC1OC(CO)C(O)C(O)C1O
InChI IdentifierInChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3-
InChI KeyUFFRBCKYXMEITK-ARJAWSKDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassStilbene glycosides
Direct ParentStilbene glycosides
Alternative Parents
Substituents
  • Stilbene glycoside
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Cinnamyl alcohol
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.38 g/LALOGPS
logP0.62ALOGPS
logP0.09ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area178.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity132.96 m³·mol⁻¹ChemAxon
Polarizability54.01 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rl-6702940000-84cd5792deec24c86261Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0btc-0109360000-4cd1c0a5ef55d8978a9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0209100000-ff154f1535e6044b2be9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0219000000-8224fcb99f1dadd53a1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-0307390000-b398abea3a57daa03ddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0209310000-a53d20844c65a906669bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-1119000000-3983e154af12e734ed78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000190000-f70201d8ecb357cb3cbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-0000930000-9b20e2f86465c723bc07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-1029220000-aaff05af103358d4d97fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-0219120000-246b51d5df634b36c1dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0905430000-07129bf726d0a28a2ad9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-2906210000-b0f5c23f7b451c350f90Spectrum
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 IDHMDB0034749
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00056763
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28424399
ChEBI IDNot Available
PubChem Compound ID91884923
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.