Theasaponin G1 (CHEM024072)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:29:11 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024072
Identification
Common NameTheasaponin G1
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,8as,9S,12as,14ar,14BR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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-carboxylateGenerator
Chemical FormulaC57H88O25
Average Molecular Mass1173.294 g/mol
Monoisotopic Mass1172.561 g/mol
CAS Registry Number929877-81-6
IUPAC Name(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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
SMILESOC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](O)[C@]6(COC(=O)C(\C)=C/C)[C@H](O)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI IdentifierInChI=1S/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-48-39(68)35(64)27(60)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,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 KeySSPSYFDRCRRFCU-JEBNDQQMSA-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 acid ester
  • Pyran
  • Oxane
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Organooxygen compound
  • Aldehyde
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • 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 Solubility1.12 g/LALOGPS
logP0.88ALOGPS
logP-0.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area397.27 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity278.93 m³·mol⁻¹ChemAxon
Polarizability121.51 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, Positivesplash10-0pic-7900060144-155b1c0537981988c85dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kml-5300090354-fbf5ea9595ee86ce5bcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kl1-9600270572-f26ed7d38a35059805f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900020002-61ceb358c3b4a096dc31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-2900020011-76a4c3d84a45474a7293Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ke-6900030011-a58bba9dc4dc0d7ca1dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-7900000000-9612c80d612e836a6f46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9700200125-40c3d97cd79480802135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0awi-9730010011-dcc26f88d355ccb7b8b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9100000000-0b854d2ca23486598fcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-9300000001-55677b411e007d9d8de1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000262-bc07386a94cf946a9d79Spectrum
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 IDHMDB0302088
FooDB IDFDB001843
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696278
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