CAPSICUM EXTRACT (CAPSICUM SPP.) (CHEM004991)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:57:05 UTC
Update Date2016-11-09 01:09:27 UTC
Accession NumberCHEM004991
Identification
Common NameCAPSICUM EXTRACT (CAPSICUM SPP.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,3R,5S)-3-Hydroxy-2,2,5-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(4R)-2,4,6,6-tetramethylcyclohex-1-en-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidateGenerator
Chemical FormulaC59H85NO5
Average Molecular Mass888.331 g/mol
Monoisotopic Mass887.643 g/mol
CAS Registry Number977018-42-0
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,3R,5S)-3-hydroxy-2,2,5-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(4R)-2,4,6,6-tetramethylcyclohex-1-en-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid
Traditional Name(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,3R,5S)-3-hydroxy-2,2,5-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(4R)-2,4,6,6-tetramethylcyclohex-1-en-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; capzasin
SMILES[H]\C(CCCCC(O)=NCC1=CC(OC)=C(O)C=C1)=C(\[H])C(C)C.[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@@]([H])(C)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C(=O)[C@]1([H])[C@@]([H])(C)C[C@@]([H])(O)C1(C)C
InChI IdentifierInChI=1S/C41H58O2.C18H27NO3/c1-29(18-14-20-31(3)22-24-36-34(6)26-33(5)28-40(36,8)9)16-12-13-17-30(2)19-15-21-32(4)23-25-37(42)39-35(7)27-38(43)41(39,10)11;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h12-25,33,35,38-39,43H,26-28H2,1-11H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+;8-6+/t33-,35+,38-,39+;/m1./s1
InChI KeyVQCVFSGYGXODEY-HOUICHEDSA-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
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Cyclopentanol
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Cyclic alcohol
  • Acryloyl-group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Carboxamide group
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.00051 g/LALOGPS
logP9.1ALOGPS
logP10.07ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity197.74 m³·mol⁻¹ChemAxon
Polarizability75.99 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-000i-0000000090-87b3e505f1dc6cb27c43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-87b3e505f1dc6cb27c43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-87b3e505f1dc6cb27c43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-ef59a44ccd2e83c5d961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000090-ef59a44ccd2e83c5d961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000000090-ef59a44ccd2e83c5d961Spectrum
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 ID6850763
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available