EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:145701 - butylscopolamine

Default Structure
ChEBI IDCHEBI:145701
ChEBI Namebutylscopolamine
Stars
DefinitionA carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane.
Last Modified18 December 2019
SubmitterAdnan
DownloadsMolfile
FormulaC21H30NO4
Net Charge+1
Average Mass360.474
Monoisotopic Mass360.21693
SMILESCCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1
InChIKeyYBCNXCRZPWQOBR-WVHCHWADSA-N
Roles Classification
Biological Roles:
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
antispasmodic drug  A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder.
ChEBI Ontology
Outgoing Relation(s)
butylscopolamine (CHEBI:145701) has role analgesic (CHEBI:35480)
butylscopolamine (CHEBI:145701) has role antispasmodic drug (CHEBI:53784)
butylscopolamine (CHEBI:145701) has role muscarinic antagonist (CHEBI:48876)
butylscopolamine (CHEBI:145701) is a carboxylic ester (CHEBI:33308)
butylscopolamine (CHEBI:145701) is a epoxide (CHEBI:32955)
butylscopolamine (CHEBI:145701) is a quaternary ammonium ion (CHEBI:35267)
butylscopolamine (CHEBI:145701) is a tropane alkaloid (CHEBI:37332)
Incoming Relation(s)
butylscopolamine bromide (CHEBI:32123) has part butylscopolamine (CHEBI:145701)
IUPAC Name 
(2R,4S,5S,7s)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane
Synonyms  Source
butilescopolaminaDrugBank
ButylscopolamineChEMBL
butylscopolammoniumDrugCentral
N-butylscopolamineChEBI
N-butylscopolammoniumDrugBank
N-butylscopolammonium cationDrugBank
Manual XrefsDatabases
458DrugCentral
DB09300DrugBank
Registry NumbersSources
CAS:7182-53-8ChemIDplus
Citations