Dezocine (CHEM022259)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:25:56 UTC
Update Date2016-11-09 01:17:27 UTC
Accession NumberCHEM022259
Identification
Common NameDezocine
ClassSmall Molecule
DescriptionDezocine is a partial opiate drug and is used for pain management. Dezocine is a very effective alternative to fentanyl when administered during outpatient laparoscopy, although is associated with an increased incidence of postoperative nausea.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-13beta-Amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-olChEBI
DezocinaChEBI
DezocinumChEBI
DalganKegg
(-)-13b-Amino-5,6,7,8,9,10,11a,12-octahydro-5a-methyl-5,11-methanobenzocyclodecen-3-olGenerator
(-)-13Β-amino-5,6,7,8,9,10,11α,12-octahydro-5α-methyl-5,11-methanobenzocyclodecen-3-olGenerator
(-5alpha, 11alpha,13S)-13-Amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecen-3-olHMDB
Dezocine hydrobromide, (5R-(5alpha,11alpha,13S*))-isomerHMDB
Dezocine hydrobromide, (5S-(5alpha,11alpha,13*))-isomerHMDB
Dezocine hydrobromide, (5alpha,11alpha,13*)-isomerHMDB
Dezocine hydrobromide, (5alpha,11alpha,13S*)-isomerHMDB
Dezocine, (5alpha,11alpha,13S*)-isomerHMDB
13-Amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecenolHMDB
5,11-Methanobenzocyclodecen-3-ol, 13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-, (5alpha,11alpha,13S*)HMDB
Chemical FormulaC16H23NO
Average Molecular Mass245.360 g/mol
Monoisotopic Mass245.178 g/mol
CAS Registry Number53648-55-8
IUPAC Name(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0²,⁷]pentadeca-2,4,6-trien-4-ol
Traditional Namedezocina
SMILES[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
InChI IdentifierInChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1
InChI KeyVTMVHDZWSFQSQP-VBNZEHGJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.014 g/LALOGPS
logP3.77ALOGPS
logP3.23ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.43ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity74.19 m³·mol⁻¹ChemAxon
Polarizability28.49 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbi-0390000000-4fb07f506db70b0c7838Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-022i-3092000000-7f50e64f2ad9db7a8e5cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0090000000-d9dabb60a74ab655d218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0190000000-2b145fb3023a36bd2494Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9870000000-4fc719e20315afc3245fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-a5f27e1a37941ab0555dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-cb7990cb629b70150f27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-0490000000-eae46a1e3c230f7ed076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-d7cdec1563386ebf5cbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0190000000-95067ae5e2f286647ff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-4960000000-f756135b9c6d404f0f79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-b87f9f9b4d097e0a1848Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-b87f9f9b4d097e0a1848Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-0590000000-17256ea206b9a3eae5e9Spectrum
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 IDDB01209
HMDB IDHMDB0015340
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDezocine
Chemspider ID2297867
ChEBI ID4474
PubChem Compound ID3033053
Kegg Compound IDC08010
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available