(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one (CHEM023986)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:24:39 UTC
Update Date2016-11-09 01:17:48 UTC
Accession NumberCHEM023986
Identification
Common Name(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acidGenerator
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)b-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-oneGenerator
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)β-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-oneGenerator
Chemical FormulaC31H34O14
Average Molecular Mass630.593 g/mol
Monoisotopic Mass630.195 g/mol
CAS Registry Number115235-61-5
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Traditional Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O
InChI IdentifierInChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1
InChI KeyIVHSSCUMYDHEGB-XRTQGIEQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Pyran
  • Hydroxy acid
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.13 g/LALOGPS
logP2.3ALOGPS
logP2.72ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.27ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area199.9 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity155.21 m³·mol⁻¹ChemAxon
Polarizability62.43 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-03dm-0390102000-0f2eb38d2689f9334096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-0190000000-551b5a1a5fc21135c796Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002v-0910000000-db0f46ac728ca3556c20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0c29-0092002000-65f33d0076cd07ec8745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-096r-0190000000-d6213d42a032e5dffabcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ck9-0290000000-10e2ec205ed83d1448bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0193017000-98d6b75fa03304aea5a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0190000000-2bc6ee105cf059c0aafcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0790010000-d427c658e8481b1f3d3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0051109000-517c9dcaea2630eb6274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054k-2962252000-f3d4082070b20326aa54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmu-0550091000-5a6d2d6e7838ab487245Spectrum
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 IDHMDB0302019
FooDB IDFDB001752
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696242
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available