{"id":8973,"npaid":"NPA008973","original_name":"Brasilidine A","mol_formula":"C17H16N2","mol_weight":"248.3290","exact_mass":"248.1313","inchikey":"ULSUVNSFRAUVIX-RBDUQRJVSA-N","smiles":"CC(=C)/C=C/C(=C/C1=CN(C2=CC=CC=C21)C)/C#N","cluster_id":3772,"node_id":2831,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H16N2/c1-13(2)8-9-14(11-18)10-15-12-19(3)17-7-5-4-6-16(15)17/h4-10,12H,1H2,2-3H3/b9-8+,14-10-","m_plus_h":"249.1386","m_plus_na":"271.1205","origin_reference":{"doi":"10.1021/np970132e","pmid":9249977,"authors":"Kobayashi; Tsuda; Nemoto; Tanaka; Yazawa; Mikami","title":"Brasilidine A, a new cytotoxic isonitrile-containing indole alkaloid from the actinomycete Nocardia brasiliensis","journal":"Journal of Natural Products","year":1997,"volume":"60","issue":"7","pages":"719-720"},"origin_organism":{"id":3765,"type":"Bacterium","genus":"Nocardia","species":"brasiliensis (IFM 0089)","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"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":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np970132e","structure_smiles":"CC(=C)/C=C/C(=C/C1=CN(C2=CC=CC=C21)C)/C#N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CN1C=C(\\C=C(\\C=C\\C(C)=C)/C#N)C2=CC=CC=C12","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=ULSUVNSFRAUVIX-RBDUQRJVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004197","name":"N-alkylindoles","chemont_id":"CHEMONTID:0004197","description":"Compounds containing an indole moiety that carries an alkyl chain at the 1-position."},"ancestors":["Azacyclic compounds","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","N-alkylindoles","N-methylpyrroles","N-substituted pyrroles","Nitriles","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Pyrroles","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 n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.","substituents":["N-alkylindole","Indole","Benzenoid","Substituted pyrrole","N-methylpyrrole","Heteroaromatic compound","Pyrrole","Azacycle","Nitrile","Carbonitrile","Organic nitrogen compound","Cyanide","Hydrocarbon derivative","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004197","name":"N-alkylindoles","chemont_id":"CHEMONTID:0004197","description":"Compounds containing an indole moiety that carries an alkyl chain at the 1-position."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002809","name":"N-methylpyrroles","chemont_id":"CHEMONTID:0002809","description":"Organic heterocyclic compounds containing a N-methylated pyrrole."},{"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/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/C0000362","name":"Nitriles","chemont_id":"CHEMONTID:0000362","description":"Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N."},{"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/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":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","nitrile (CHEBI:18379)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","cyanides (CHEBI:23424)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}