The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016

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Preferred Name	cocaine
Synonyms	l-Cocain cocainum 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester) Cocain methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate COCAINE Kokain l-cocaine Neurocaine (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate Cocaina Cocaine (-)-cocaine Benzoylmethylecgonine C17H21NO4 methyl benzoylecgonine [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate beta-Cocain
ID	http://purl.obolibrary.org/obo/CHEBI_27958
AHFScode	52:16.00
altId	CHEBI:23346 CHEBI:41642 CHEBI:3801
ATCCode	N01BC01 R02AD03 S01HA01 S02DA02
blocks	http://purl.obolibrary.org/obo/dinto_3182 http://purl.obolibrary.org/obo/dinto_3887
CASRN	50-36-2
DBname	cocaine
DBSynonym	benzoylmethylecgonine beta-cocain kokain neurocaine (?)-cocaine cocain
Definition	A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca.
has effect	http://purl.obolibrary.org/obo/OAE_0000589 http://purl.obolibrary.org/obo/OAE_0001370 http://purl.obolibrary.org/obo/OAE_0000365 http://purl.obolibrary.org/obo/OAE_0000632 http://purl.obolibrary.org/obo/OAE_0000601 http://purl.obolibrary.org/obo/OAE_0000584 http://purl.obolibrary.org/obo/OAE_0000166 http://purl.obolibrary.org/obo/OAE_0000306 http://purl.obolibrary.org/obo/OAE_0000211
has pharmacological target	http://purl.obolibrary.org/obo/dinto_1670 http://purl.obolibrary.org/obo/dinto_2714 http://purl.obolibrary.org/obo/dinto_3343 http://purl.obolibrary.org/obo/dinto_0068
has role	http://purl.obolibrary.org/obo/CHEBI_35337 http://purl.obolibrary.org/obo/CHEBI_51039 http://purl.obolibrary.org/obo/CHEBI_35524 http://purl.obolibrary.org/obo/CHEBI_50949 http://purl.obolibrary.org/obo/CHEBI_36333 http://purl.obolibrary.org/obo/CHEBI_38633 http://purl.obolibrary.org/obo/CHEBI_35640 http://purl.obolibrary.org/obo/CHEBI_50514
InChI	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey	InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
inhibits	http://purl.obolibrary.org/obo/dinto_1670 http://purl.obolibrary.org/obo/dinto_1979 http://purl.obolibrary.org/obo/dinto_1656 http://purl.obolibrary.org/obo/dinto_2714 http://purl.obolibrary.org/obo/dinto_3343 http://purl.obolibrary.org/obo/dinto_2058 http://purl.obolibrary.org/obo/dinto_2913 http://purl.obolibrary.org/obo/dinto_2993 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_0068 http://purl.obolibrary.org/obo/dinto_1221
is metabolised by	http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1956
label	cocaine
may interact with	http://purl.obolibrary.org/obo/CHEBI_32250 http://purl.obolibrary.org/obo/CHEBI_9943 http://purl.obolibrary.org/obo/CHEBI_127342 http://purl.obolibrary.org/obo/dinto_DB00822 http://purl.obolibrary.org/obo/CHEBI_41774 http://purl.obolibrary.org/obo/dinto_DB00726 http://purl.obolibrary.org/obo/CHEBI_51364 http://purl.obolibrary.org/obo/dinto_DB06704 http://purl.obolibrary.org/obo/dinto_DB00582 http://purl.obolibrary.org/obo/CHEBI_9622 http://purl.obolibrary.org/obo/CHEBI_9398 http://purl.obolibrary.org/obo/CHEBI_9467 http://purl.obolibrary.org/obo/CHEBI_65173 http://purl.obolibrary.org/obo/dinto_DB00976
prefixIRI	obo2:CHEBI_27958
prefLabel	cocaine
SMILES	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C
Synonym	l-Cocain cocainum 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester) Cocain methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate COCAINE Kokain l-cocaine Neurocaine (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate Cocaina Cocaine (-)-cocaine Benzoylmethylecgonine C17H21NO4 methyl benzoylecgonine [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate beta-Cocain
xref	PharmGKB:PA449072 Beilstein:91034 ChEBI:27958 Beilstein:5291037 DrugBank:DB00907 IUPHAR:2286 NIST Chemistry WebBook:50-36-2 CiteXplore:19536276 KEGG COMPOUND:C01416 Wikipedia:Cocaine ChEMBL:433370 Wikipedia:http://en.wikipedia.org/wiki/Cocaine Drugs Product Database (DPD):2006308 CiteXplore:11416615 RxList:http://www.rxlist.com/cgi/generic/cocaine.htm CASRN:50-36-2 Reaxys:91034 Gmelin:170209 CiteXplore:17551070 PDBeChem:COC CiteXplore:14962054 CiteXplore:21150772 MetaCyc:CPD-9776 CiteXplore:11853120 Drugs.com:http://www.drugs.com/cons/cocaine-hydrochloride-topical.html Guide To Pharmacology:2286 KEGG DRUG:D00110 Reaxys:5291037 Beilstein:3621912 BindingDB:50006232
subClassOf	http://purl.obolibrary.org/obo/dinto_000055

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Mapping To	Ontology	Source
http://purl.obolibrary.org/obo/CHEBI_27958	GO-PLUS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	OBA	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	EFO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	GO-PLUS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	MONDO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	CHEBI	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	PDRO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	BERO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	NBO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	BIOMODELS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	GSSO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	DRON	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	NIFSTD	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958	GO-PLUS	LOOM
http://purl.obolibrary.org/obo/XCO_0001017	XCO	LOOM
http://purl.obolibrary.org/obo/XCO_0001017	XCO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	EFO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	OBA	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	GO-PLUS	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	CHEBI	LOOM
http://purl.bioontology.org/ontology/CPT/80353	CPT	LOOM
http://purl.obolibrary.org/obo/NCIT_C80153	BERO	LOOM
http://purl.bioontology.org/ontology/NDDF/001369	NDDF	LOOM
http://purl.bioontology.org/ontology/LNC/LA15257-1	LOINC	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D02.145.074.722.388	RH-MESH	LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/387085005	SNOMEDCT	LOOM
http://purl.bioontology.org/ontology/VANDF/4019690	VANDF	LOOM
http://purl.obolibrary.org/obo/OMIT_0004352	OMIT	LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C80153	NCIT	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D04.075.080.875.099.722.388	RH-MESH	LOOM
http://purl.bioontology.org/ontology/LNC/MTHU006815	LOINC	LOOM
https://go.drugbank.com/drugs/DB00907	MDM	LOOM
http://ontology.apa.org/apaonto/termsonlyOUT%20(5).owl#Cocaine	APAONTO	LOOM
http://purl.bioontology.org/ontology/MESH/D003042	MESH	LOOM
http://purl.bioontology.org/ontology/MEDLINEPLUS/C0009170	MEDLINEPLUS	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D003042	RH-MESH	LOOM
http://stirdf.jst.go.jp/id/200907066347001440	IOBC	LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000147782	NDFRT	LOOM
http://purl.obolibrary.org/obo/MESH_D003042	BERO	LOOM
http://ontriscal#Cocaine	ONTRISCAL	LOOM
http://purl.bioontology.org/ontology/ATC/S02DA02	ATC	LOOM
http://doe-generated-ontology.com/OntoAD#C0009170	ONTOAD	LOOM
http://purl.bioontology.org/ontology//12359	METABUS	LOOM
http://neuromorpho.org/ontologies/experimentconditionH.owl#NMOOt_604	NMOBR	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.605.869.388	RH-MESH	LOOM
http://purl.bioontology.org/ontology/RXNORM/2653	RXNORM	LOOM
http://purl.obolibrary.org/obo/CHEBI_23346	NIFSTD	LOOM
http://purl.jp/bio/4/id/200906005433373896	IOBC	LOOM
http://purl.bioontology.org/ontology/SNMI/C-6B720	SNMI	LOOM
http://purl.org/metabus/12359	TESTING_BOSCO	LOOM
http://purl.org/metabus/12359	METABUS	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958_1	NIFSTD	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#3097	OCHV	LOOM
http://purl.bioontology.org/ontology/ATC/N01BC01	ATC	LOOM
http://purl.bioontology.org/ontology/ATC/S01HA01	ATC	LOOM
http://purl.bioontology.org/ontology/ATC/R02AD03	ATC	LOOM
http://www.phoc.org.cn/pmo/class/PMO_00016244	PMAPP-PMO	LOOM
http://www.co-ode.org/ontologies/galen#Cocaine	GALEN	LOOM
http://purl.obolibrary.org/obo/UPa_UPC01416	UPA	LOOM
http://purl.obolibrary.org/obo/CHEBI_3801	NIFSTD	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	PDRO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	BERO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	NBO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	BIOMODELS	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	GSSO	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	DRON	LOOM
http://purl.obolibrary.org/obo/CHEBI_27958	NIFSTD	LOOM
http://purl.bioontology.org/ontology/LNC/LP16048-8	LOINC	LOOM
http://purl.obolibrary.org/obo/CHEBI_41642	NIFSTD	LOOM
http://www.drugbank.ca/drugs/DB00907	FTC	LOOM
http://purl.bioontology.org/ontology/CSP/3002-3523	CRISP	LOOM
http://neuromorpho.org/ontologies/experimentconditionH.owl#NMOOt_1194	NMOBR	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.132.889.354	RH-MESH	LOOM
http://stirdf.jst.go.jp/id/200907099958449697	IOBC	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0009170	OCHV	LOOM
http://purl.jp/bio/4/id/200906094373402975	IOBC	LOOM
http://localhost/plosthes.2017-1#153	PLOSTHES	LOOM