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Record Information
Version3.6
Creation Date2013-07-09 16:17:06 UTC
Update Date2016-02-11 08:18:11 UTC
HMDB IDHMDB61080
Secondary Accession NumbersNone
Metabolite Identification
Common Namecevimeline cis-sulfoxide
Descriptioncevimeline cis-sulfoxide is a metabolite of cevimeline. Cevimeline (Evoxac) is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors. It is used in the treatment of dry mouth associated with Sjögren's syndrome. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H17NOS
Average Molecular Weight199.313
Monoisotopic Molecular Weight199.103084861
IUPAC Name(2R,5'S)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
Traditional Name(2R,5'S)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1
InChI Identifier
InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10+/s2
InChI KeyInChIKey=WUTYZMFRCNBCHQ-MNLQIPBYNA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecane
  • Quinuclidine
  • Piperidine
  • Oxathiolane
  • Monothioacetal
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Thioether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.41 mg/mLALOGPS
logP1.46ALOGPS
logP1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.92 m3·mol-1ChemAxon
Polarizability21.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00431
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61080
Metagene LinkHMDB61080
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available