Jujubasaponin IV (CHEM034164)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:42:54 UTC
Update Date2016-11-09 01:21:04 UTC
Accession NumberCHEM034164
Identification
Common NameJujubasaponin IV
ClassSmall Molecule
DescriptionJujubasaponin V is found in fruits. Jujubasaponin V is a constituent of Zizyphus jujuba (Chinese date).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,4-Dimethoxy-2-(((4-methoxyphenyl)sulfinyl)methyl)benzeneHMDB
2,5-Dimethoxybenzyl 4-methoxyphenyl sulfoxideHMDB
Chemical FormulaC48H78O18
Average Molecular Mass943.122 g/mol
Monoisotopic Mass942.519 g/mol
CAS Registry Number146445-93-4
IUPAC Name2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-7-yl]oxy}-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-7-yl]oxy}-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC66CC54CO6)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3
InChI KeyWBZFXTIEMCPGMN-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
  • Oligosaccharide
  • 15-hydroxysteroid
  • Hydroxysteroid
  • 17-oxasteroid
  • Steroid
  • Naphthopyran
  • O-glycosyl compound
  • Glycosyl compound
  • Naphthalene
  • Furopyran
  • Ketal
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Furan
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.47 g/LALOGPS
logP1.31ALOGPS
logP0.88ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.4 m³·mol⁻¹ChemAxon
Polarizability101.94 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, Positivesplash10-05e9-0100803904-d440d5b6a56786cd19e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ai-4200906600-1e66bf1cb34715ce689cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ai-9201506200-ab1061a2e256bae63dccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fu-5700703918-efa263b4fc7a5f48df97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024i-1800902612-178372d8ee6cc9d965c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-5902603000-c9e7cafb47416d0cb1f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000119-0046047da1f6d08659b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-6200000294-17bc020729298f3e5984Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-6000009410-6cbcd79372baac545381Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0000100409-b31fd912bdd3b90c754cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-0205302429-9e2cc6ac8c4592064bd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9104300341-66ce1b142c5e2b2dcc13Spectrum
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 IDHMDB0041030
FooDB IDFDB020900
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 ID73204032
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