Jujubasaponin VI (CHEM034087)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:39:11 UTC
Update Date2016-11-09 01:21:04 UTC
Accession NumberCHEM034087
Identification
Common NameJujubasaponin VI
ClassSmall Molecule
DescriptionConstituent of Zizyphus jujuba (Chinese date). Jujubasaponin VI is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H68O14
Average Molecular Mass796.981 g/mol
Monoisotopic Mass796.461 g/mol
CAS Registry Number146445-94-5
IUPAC Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O
InChI IdentifierInChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3
InChI KeyUVECFACYEYHBAX-UHFFFAOYSA-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
  • Steroid
  • 17-oxasteroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Furopyran
  • Furofuran
  • Ketal
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Tetrahydrofuran
  • Furan
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary 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
logP2.36ALOGPS
logP1.6ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area206.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity196.78 m³·mol⁻¹ChemAxon
Polarizability86.72 ųChemAxon
Number of Rings9ChemAxon
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 (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fnj-0100906400-a1614a54c21530db7042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0080-0202903000-a466f798e58a9569761aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0200901000-80c386a9d62821b38174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3500717900-8f1fdb83fe3cf6df547aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-029j-2800914100-048c5f5e7832eaff71ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-7701900000-81683ef0ac1ae137a968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0000300900-fa912a342e6ee7192d93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0505906400-0053410c00d506b8181eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fv-9403100000-a35c86ca6cd2f6679a18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000001900-233b107d0ff8de7288ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-6200005900-ba8cca2531a2f802f0ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000013000-a779c0383efb4b16473dSpectrum
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 IDHMDB0040946
FooDB IDFDB020790
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 ID73981640
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM