Theasaponin E6 (CHEM024065)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:28:49 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024065
Identification
Common NameTheasaponin E6
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3S,4S,5R)-6-{[(3S,4S,4ar,6ar,6BS,8R,8ar,9R,10R,12as,14ar,14BR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC57H88O26
Average Molecular Mass1189.305 g/mol
Monoisotopic Mass1188.556 g/mol
CAS Registry Number876315-05-8
IUPAC Name(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
SMILES[H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(O)[C@]2(CO)[C@]([H])(O)C[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)C7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@](C)(C=O)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C
InChI IdentifierInChI=1S/C57H88O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,21,25-45,48-51,58,60-71H,11-20,22H2,1-8H3,(H,72,73)/b23-9+/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37?,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1
InChI KeyPTIBDPREVRRDQY-XUBJYWAMSA-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
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Pyran
  • Oxane
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • 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 Solubility1.98 g/LALOGPS
logP0.59ALOGPS
logP-1.5ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area417.5 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity280.14 m³·mol⁻¹ChemAxon
Polarizability121.9 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-0abi-9800060114-4b089fae5485ac2ae1e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-7300090333-0d3612755d4577633367Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ql-9500150431-d15834def85256b1d385Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0671-5900020001-14bb4fb4c49bff0caec2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-3900030011-e31042c64bdaa1caabcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-8900020010-d1d297b09942df702b3aSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
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