{"id":6259,"npaid":"NPA006259","original_name":"Diolmycin A1","mol_formula":"C18H19NO3","mol_weight":"297.3540","exact_mass":"297.1365","inchikey":"WSPKULGBZAOXCJ-MSOLQXFVSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@@H]([C@@H](CC3=CC=C(C=C3)O)O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H19NO3/c20-14-7-5-12(6-8-14)9-17(21)18(22)10-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,17-22H,9-10H2/t17-,18+/m1/s1","m_plus_h":"298.1438","m_plus_na":"320.1257","origin_reference":{"doi":"10.7164/antibiotics.46.756","pmid":8514630,"authors":"Tabata, N; Tomoda, H; Takahashi, Y; Haneda, K; Iwai, Y; Woodruff, H B; Omura, S","title":"Diolmycins, new anticoccidial agents produced by Streptomyces sp. I. Production, isolation and physico-chemical and biological properties","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"5","pages":"756-761"},"origin_organism":{"id":1898,"type":"Bacterium","genus":"Streptomyces","species":"sp. WK-2955","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":"10.7164/antibiotics.46.756","structure_smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@@H]([C@@H](CC3=CC=C(C=C3)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022995"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"O[C@@H](CC1=CNC2=CC=CC=C12)[C@H](O)CC1=CC=C(O)C=C1","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=WSPKULGBZAOXCJ-MSOLQXFVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenols","Polyols","Pyrroles","Secondary alcohols","Substituted pyrroles"],"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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.","substituents":["3-alkylindole","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Secondary alcohol","1,2-diol","Azacycle","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}