{"id":2245,"npaid":"NPA002245","original_name":"5aTHQ-9n","mol_formula":"C18H29N","mol_weight":"259.4370","exact_mass":"259.2300","inchikey":"ZIASNLTUSWPFPK-UHFFFAOYSA-N","smiles":"CCCCCCCCCC1=C2CCCNC2=CC=C1","cluster_id":563,"node_id":502,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-11-16-12-9-14-18-17(16)13-10-15-19-18/h9,12,14,19H,2-8,10-11,13,15H2,1H3","m_plus_h":"260.2373","m_plus_na":"282.2192","origin_reference":{"doi":"10.1021/acs.orglett.5b00607","pmid":25826296,"authors":"Sugiyama, Ryosuke; Nishimura, Shinichi; Ozaki, Taro; Asamizu, Shumpei; Onaka, Hiroyasu; Kakeya, Hideaki","title":"5-Alkyl-1,2,3,4-tetrahydroquinolines, new membrane-interacting lipophilic metabolites produced by combined culture of streptomyces nigrescens and tsukamurella pulmonis","journal":"Organic Letters","year":2015,"volume":"17","issue":"8","pages":"1918-1921"},"origin_organism":{"id":635,"type":"Bacterium","genus":"Streptomyces","species":"nigrescens HEK616","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b00607","structure_smiles":"CCCCCCCCCC1=C2CCCNC2=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013944"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CCCCCCCCCc1cccc2NCCCc12","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=ZIASNLTUSWPFPK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},"ancestors":["Amines","Aralkylamines","Azacyclic compounds","Benzenoids","Chemical entities","Hydrocarbon derivatives","Hydroquinolines","Organic compounds","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Quinolines and derivatives","Secondary alkylarylamines","Secondary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.","substituents":["Tetrahydroquinoline","Aralkylamine","Secondary aliphatic/aromatic amine","Benzenoid","Azacycle","Secondary amine","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivative","Organonitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary amine (CHEBI:32863)","aralkylamine (CHEBI:18000)","benzenoid aromatic compound (CHEBI:33836)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","quinolines (CHEBI:26513)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}