Query UniChem for a compound.
queryUnichemCompound.RdThis function queries the UniChem API for a compound based on the provided parameters.
Usage
queryUnichemCompound(
compound,
type,
sourceID = NA_integer_,
request_only = FALSE,
raw = FALSE,
...
)Arguments
- compound
characterorintegerThe compound identifier to search for.- type
characterThe type of compound identifier to search for. Valid types are "uci", "inchi", "inchikey", and "sourceID".- sourceID
integerThe source ID to search for if the type is "sourceID". Defaults to NULL.- request_only
booleanWhether to return the request only. Defaults to FALSE.- raw
booleanWhether to return the raw response. Defaults to FALSE.- ...
Additional arguments.
Examples
queryUnichemCompound(type = "sourceID", compound = "444795", sourceID = 22)
#> $External_Mappings
#> compoundID Name
#> <char> <char>
#> 1: CHEMBL38 chembl
#> 2: DB00755 drugbank
#> 3: REA pdb
#> 4: 2644 gtopdb
#> 5: 12014646 pubchem_dotf
#> 6: C00777 kegg_ligand
#> 7: 15367 chebi
#> 8: SAM002264647 nih_ncc
#> 9: ZINC000012358651 zinc
#> 10: 1934590 emolecules
#> 11: tretinoin atlas
#> 12: retinoic acid atlas
#> 13: all-trans retinoic acid atlas
#> 14: 9-cis retinoic-acid atlas
#> 15: 5688UTC01R fdasrs
#> 16: SCHEMBL19091395 surechembl
#> 17: SCHEMBL3145 surechembl
#> 18: PA164746900 pharmgkb
#> 19: HMDB0001852 hmdb
#> 20: Tretinoin(Aberela) selleck
#> 21: 14849563 pubchem_tpharma
#> 22: 14825303 pubchem_tpharma
#> 23: 444795 pubchem
#> 24: 60021090 nmrshiftdb2
#> 25: LSM-42854 lincs
#> 26: 4759-48-2 actor
#> 27: 302-79-4 actor
#> 28: 187175-63-9 actor
#> 29: MolPort-000-883-857 molport
#> 30: J2.378.058E nikkaji
#> 31: J1.313.469C nikkaji
#> 32: J623.910B nikkaji
#> 33: J970.183D nikkaji
#> 34: J1.518K nikkaji
#> 35: J494.243D nikkaji
#> 36: J690.379G nikkaji
#> 37: J646.157C nikkaji
#> 38: J646.158A nikkaji
#> 39: J528.606I nikkaji
#> 40: 323588 bindingdb
#> 41: 31883 bindingdb
#> 42: DTXSID7021239 comptox
#> 43: LMPR01090019 lipidmaps
#> 44: 2722 drugcentral
#> 45: MTBLC15367 metabolights
#> 46: 6481 brenda
#> 47: 12679 brenda
#> 48: 21231 brenda
#> 49: 2354 brenda
#> 50: 5126 brenda
#> 51: 193381 brenda
#> 52: 260365 brenda
#> 53: CB6222631 chemicalbook
#> 54: TRETINOIN dailymed
#> 55: EUDYNA clinicaltrials
#> 56: TRETINOIN clinicaltrials
#> 57: ABEREL clinicaltrials
#> 58: RENOVA clinicaltrials
#> 59: AVITA clinicaltrials
#> 60: NSC-122758 clinicaltrials
#> 61: VESANOID clinicaltrials
#> 62: RETIN A clinicaltrials
#> 63: RETIN-A clinicaltrials
#> 64: RETINOIC ACID clinicaltrials
#> 65: ALTRENO clinicaltrials
#> 66: RENOVA rxnorm
#> 67: AVITA rxnorm
#> 68: TRETINOIN MICROSPHERE rxnorm
#> 69: RETIN-A rxnorm
#> 70: TRETINOIN rxnorm
#> 71: ACTICIN rxnorm
#> 72: ATRALIN rxnorm
#> 73: ALTRENO rxnorm
#> 74: HY-14649 MedChemExpress
#> 75: PD001430 probes_and_drugs
#> compoundID Name
#> NameLong sourceID
#> <char> <int>
#> 1: ChEMBL 1
#> 2: DrugBank 2
#> 3: PDBe (Protein Data Bank Europe) 3
#> 4: Guide to Pharmacology 4
#> 5: PubChem ('Drugs of the Future' subset) 5
#> 6: KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand 6
#> 7: ChEBI (Chemical Entities of Biological Interest). 7
#> 8: NIH Clinical Collection 8
#> 9: ZINC 9
#> 10: eMolecules 10
#> 11: Gene Expression Atlas 12
#> 12: Gene Expression Atlas 12
#> 13: Gene Expression Atlas 12
#> 14: Gene Expression Atlas 12
#> 15: FDA/USP Substance Registration System (SRS) 14
#> 16: SureChEMBL 15
#> 17: SureChEMBL 15
#> 18: PharmGKB 17
#> 19: Human Metabolome Database (HMDB) 18
#> 20: Selleck 20
#> 21: PubChem ('Thomson Pharma' subset) 21
#> 22: PubChem ('Thomson Pharma' subset) 21
#> 23: PubChem Compounds 22
#> 24: NMRShiftDB 24
#> 25: Library of Integrated Network-based Cellular Signatures 25
#> 26: ACToR 26
#> 27: ACToR 26
#> 28: ACToR 26
#> 29: MolPort 28
#> 30: Nikkaji 29
#> 31: Nikkaji 29
#> 32: Nikkaji 29
#> 33: Nikkaji 29
#> 34: Nikkaji 29
#> 35: Nikkaji 29
#> 36: Nikkaji 29
#> 37: Nikkaji 29
#> 38: Nikkaji 29
#> 39: Nikkaji 29
#> 40: BindingDB 31
#> 41: BindingDB 31
#> 42: EPA (Environmental Protection Agency) CompTox Dashboard 32
#> 43: LipidMaps 33
#> 44: DrugCentral 34
#> 45: Metabolights 36
#> 46: Brenda 37
#> 47: Brenda 37
#> 48: Brenda 37
#> 49: Brenda 37
#> 50: Brenda 37
#> 51: Brenda 37
#> 52: Brenda 37
#> 53: ChemicalBook 39
#> 54: DailyMed 45
#> 55: clinicaltrials 46
#> 56: clinicaltrials 46
#> 57: clinicaltrials 46
#> 58: clinicaltrials 46
#> 59: clinicaltrials 46
#> 60: clinicaltrials 46
#> 61: clinicaltrials 46
#> 62: clinicaltrials 46
#> 63: clinicaltrials 46
#> 64: clinicaltrials 46
#> 65: clinicaltrials 46
#> 66: rxnorm 47
#> 67: rxnorm 47
#> 68: rxnorm 47
#> 69: rxnorm 47
#> 70: rxnorm 47
#> 71: rxnorm 47
#> 72: rxnorm 47
#> 73: rxnorm 47
#> 74: MedChemExpress 48
#> 75: Probes And Drugs 49
#> NameLong sourceID
#> sourceURL
#> <char>
#> 1: https://www.ebi.ac.uk/chembldb/compound/inspect/CHEMBL38
#> 2: http://www.drugbank.ca/drugs/DB00755
#> 3: http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/REA
#> 4: http://www.guidetopharmacology.org/GRAC/LigandDisplayForward?ligandId=2644
#> 5: http://pubchem.ncbi.nlm.nih.gov/substance/12014646
#> 6: http://www.genome.jp/dbget-bin/www_bget?C00777
#> 7: http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI%3A15367
#> 8: SAM002264647
#> 9: http://zinc15.docking.org/substances/ZINC000012358651
#> 10: https://www.emolecules.com/cgi-bin/more?vid=1934590
#> 11: http://www.ebi.ac.uk/gxa/query?conditionQuery=tretinoin
#> 12: http://www.ebi.ac.uk/gxa/query?conditionQuery=retinoic acid
#> 13: http://www.ebi.ac.uk/gxa/query?conditionQuery=all-trans retinoic acid
#> 14: http://www.ebi.ac.uk/gxa/query?conditionQuery=9-cis retinoic-acid
#> 15: https://precision.fda.gov/uniisearch/srs/unii/5688UTC01R
#> 16: https://www.surechembl.org/chemical/SCHEMBL19091395
#> 17: https://www.surechembl.org/chemical/SCHEMBL3145
#> 18: https://www.pharmgkb.org/drug/PA164746900
#> 19: http://www.hmdb.ca/metabolites/HMDB0001852
#> 20: http://www.selleckchem.com/products/Tretinoin(Aberela).html
#> 21: http://pubchem.ncbi.nlm.nih.gov/substance/14849563
#> 22: http://pubchem.ncbi.nlm.nih.gov/substance/14825303
#> 23: http://pubchem.ncbi.nlm.nih.gov/compound/444795
#> 24: http://nmrshiftdb.org/molecule/60021090
#> 25: http://identifiers.org/lincs.smallmolecule/LSM-42854
#> 26: http://actor.epa.gov/actor/chemical.xhtml?casrn=4759-48-2
#> 27: http://actor.epa.gov/actor/chemical.xhtml?casrn=302-79-4
#> 28: http://actor.epa.gov/actor/chemical.xhtml?casrn=187175-63-9
#> 29: https://www.molport.com/shop/molecule-link/MolPort-000-883-857
#> 30: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.378.058E
#> 31: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.313.469C
#> 32: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J623.910B
#> 33: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J970.183D
#> 34: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.518K
#> 35: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J494.243D
#> 36: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J690.379G
#> 37: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J646.157C
#> 38: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J646.158A
#> 39: http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J528.606I
#> 40: http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=323588
#> 41: http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31883
#> 42: https://comptox.epa.gov/dashboard/DTXSID7021239
#> 43: http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01090019
#> 44: http://drugcentral.org/drugcard/2722
#> 45: http://www.ebi.ac.uk/metabolights/MTBLC15367
#> 46: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=6481
#> 47: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=12679
#> 48: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=21231
#> 49: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=2354
#> 50: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=5126
#> 51: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=193381
#> 52: https://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=260365
#> 53: https://www.chemicalbook.com/ChemicalProductProperty_EN_CB6222631
#> 54: https://dailymed.nlm.nih.gov/dailymed/search.cfm?adv=1&labeltype=human&query=ACTIVEMOIETY:(TRETINOIN)+OR+INGREDIENT:(TRETINOIN)
#> 55: https://www.clinicaltrials.gov/ct2/results?cond=&term=EUDYNA
#> 56: https://www.clinicaltrials.gov/ct2/results?cond=&term=TRETINOIN
#> 57: https://www.clinicaltrials.gov/ct2/results?cond=&term=ABEREL
#> 58: https://www.clinicaltrials.gov/ct2/results?cond=&term=RENOVA
#> 59: https://www.clinicaltrials.gov/ct2/results?cond=&term=AVITA
#> 60: https://www.clinicaltrials.gov/ct2/results?cond=&term=NSC-122758
#> 61: https://www.clinicaltrials.gov/ct2/results?cond=&term=VESANOID
#> 62: https://www.clinicaltrials.gov/ct2/results?cond=&term=RETIN A
#> 63: https://www.clinicaltrials.gov/ct2/results?cond=&term=RETIN-A
#> 64: https://www.clinicaltrials.gov/ct2/results?cond=&term=RETINOIC ACID
#> 65: https://www.clinicaltrials.gov/ct2/results?cond=&term=ALTRENO
#> 66: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=846950
#> 67: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=215492
#> 68: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=221175
#> 69: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=153101
#> 70: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=10753
#> 71: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=214998
#> 72: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=728470
#> 73: https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=2055004
#> 74: https://www.medchemexpress.com/HY-14649
#> 75: https://www.probes-drugs.org/compound/PD001430
#> sourceURL
#>
#> $UniChem_Mappings
#> $UniChem_Mappings$UniChem.UCI
#> [1] 538323
#>
#> $UniChem_Mappings$UniChem.InchiKey
#> [1] "SHGAZHPCJJPHSC-YCNIQYBTSA-N"
#>
#> $UniChem_Mappings$UniChem.Inchi
#> [1] "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+"
#>
#> $UniChem_Mappings$UniChem.formula
#> [1] "C20H28O2"
#>
#> $UniChem_Mappings$UniChem.connections
#> [1] "1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5"
#>
#> $UniChem_Mappings$UniChem.hAtoms
#> [1] "6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)"
#>
#>