Hebevinoside II (CHEM029617)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:17:16 UTC
Update Date2016-11-09 01:18:55 UTC
Accession NumberCHEM029617
Identification
Common NameHebevinoside II
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acidGenerator
Chemical FormulaC45H72O14
Average Molecular Mass837.045 g/mol
Monoisotopic Mass836.492 g/mol
CAS Registry Number89456-98-4
IUPAC Name{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
Traditional Name{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
SMILESCC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3
InChI KeyRKJPAJOYCCHXQX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Triterpenoid
  • Cucurbitacin skeleton
  • 14-alpha-methylsteroid
  • 7-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.028 g/LALOGPS
logP3.73ALOGPS
logP3.26ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity215.01 m³·mol⁻¹ChemAxon
Polarizability92.38 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-014j-0000219230-46ab4a4d7968d4e3ecd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000819000-f8f518f58492291ad250Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1210902000-c6103f6d0a124070ebb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0btc-9300006330-c412c6798145e8896bbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000115100-615223c2d85b0ece3a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000200000-7532e5fa649872b4ef4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000244390-b6adbf99209f011c957fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul0-3200391010-71f98fdb870c5dac1275Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ae9-7900630010-7b77083ff434a4d97eddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-1100000910-8eddbe172e72cb277f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000001400-e482480ff99eaa5d8a2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-061b057c339ee7227513Spectrum
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 IDC00023917
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID154318
ChEBI ID185993
PubChem Compound ID177212
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available