Ginsenoyne N (CHEM029424)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:09:49 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029424
Identification
Common NameGinsenoyne N
ClassSmall Molecule
DescriptionGinsenoyne N is found in tea. Ginsenoyne N is a constituent of the roots of Panax ginseng (ginseng)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H46O2
Average Molecular Mass462.706 g/mol
Monoisotopic Mass462.350 g/mol
CAS Registry NumberNot Available
IUPAC Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene
Traditional Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C/C3C(CCC2(C)O1)C3(C)C
InChI IdentifierInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-
InChI KeyVJQQQMJLGGRJCG-VHXPQNKSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.00053 g/LALOGPS
logP8.08ALOGPS
logP8.42ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)18.63ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145.26 m³·mol⁻¹ChemAxon
Polarizability59.83 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-8223900000-ac9270aeeb643af298feSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0122900000-e34ed6c58a3a349989b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-7697300000-3ce517a0d419abdf6b5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9f-9360000000-72e3b1ba5526131ceb4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0111900000-46ede5627a91d6e27498Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0983700000-1128f6feea4fd1f3140bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8953300000-4b76f88beb18a5d7364eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-a09d75024f62f6c4e97aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0103900000-0fe9b6caf72bd004e31bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-1009200000-f3ac713b0b2c1bcdb111Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0001900000-5c61d1f26f5408060c3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ka-0013900000-6efeb85f40117acdf913Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-8019000000-44eecf87f4ec7d6e1b2eSpectrum
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 IDHMDB0035523
FooDB IDFDB014215
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013946
ChEBI IDNot Available
PubChem Compound ID101084303
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.