Vinaginsenoside R10 (CHEM033922)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:02 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033922
Identification
Common NameVinaginsenoside R10
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC36H62O10
Average Molecular Mass654.882 g/mol
Monoisotopic Mass654.434 g/mol
CAS Registry Number156398-69-5
IUPAC Name(2S,3S,4R,5R,6S)-2-{[(2S,5R,8R,10S,11S,16S)-5,16-dihydroxy-14-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3S,4R,5R,6S)-2-{[(2S,5R,8R,10S,11S,16S)-5,16-dihydroxy-14-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[H]C1(CC[C@@]2(C)C1([H])[C@@]([H])(O)CC1([H])[C@]3(C)CC[C@@]([H])(O)C(C)(C)C3([H])[C@@]([H])(C[C@]21C)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@@]1(C)CC[C@]([H])(O)C(C)(C)O1
InChI IdentifierInChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(40)32(3,4)46-36)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(43)27(42)26(41)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18?,19-,20+,21-,22?,23+,24-,25?,26-,27+,28-,29?,30-,33-,34-,35-,36+/m0/s1
InChI KeyCFOKFXFKMQABRM-CEHGTRSYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 24-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Hydroxysteroid
  • 12-hydroxysteroid
  • 3-hydroxysteroid
  • Steroid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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 Solubility0.083 g/LALOGPS
logP2.07ALOGPS
logP1.47ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity170.08 m³·mol⁻¹ChemAxon
Polarizability72.93 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05p9-0000908000-897b6e3b360c4f227612Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0100901000-e60fa053d977d8003e13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0011900000-6ad6f61ca522ac824b0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uki-0100619000-627aa530c5ae8da27653Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-1200902000-86bbddb460045debe0acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4100900000-1c4a60cf549a1d72ebfaSpectrum
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