{"id":18415,"npaid":"NPA018415","original_name":"Burkholone","mol_formula":"C18H23NO","mol_weight":"269.3880","exact_mass":"269.1780","inchikey":"HROARYQHAQCVQN-BQYQJAHWSA-N","smiles":"CCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1)C","cluster_id":2575,"node_id":2011,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H23NO/c1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h7-11,13H,3-6,12H2,1-2H3,(H,19,20)/b8-7+","m_plus_h":"270.1853","m_plus_na":"292.1672","origin_reference":{"doi":"10.1038/ja.2007.92","pmid":18057702,"authors":"Mori, Toshiya; Yamashita, Tomoki; Furihata, Kazuo; Nagai, Koji; Suzuki, Ken-ichi; Hayakawa, Yoichi; Shin-ya, Kazuo","title":"Burkholone, A New Cytotoxic Antibiotic against IGF-I Dependent Cells from Burkholderia sp","journal":"Journal of Antibiotics","year":2007,"volume":"60","issue":"11","pages":"713-716"},"origin_organism":{"id":2751,"type":"Bacterium","genus":"Burkholderia","species":"sp.","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2007.92","structure_smiles":"CCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007446"}],"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":"CCCCC\\C=C\\CC1=C(C)C(=O)C2=CC=CC=C2N1","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=HROARYQHAQCVQN-BQYQJAHWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000056","name":"Quinolones and derivatives","chemont_id":"CHEMONTID:0000056","description":"Compounds containing a quinoline moiety which bears a ketone group."},"ancestors":["Azacyclic compounds","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroquinolines","Hydroquinolones","Methylpyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Pyridines and derivatives","Quinolines and derivatives","Quinolones and derivatives","Vinylogous amides"],"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 hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.","substituents":["Dihydroquinolone","Dihydroquinoline","Methylpyridine","Benzenoid","Pyridine","Heteroaromatic compound","Vinylogous amide","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001716","name":"Hydroquinolones","chemont_id":"CHEMONTID:0001716","description":"Compounds containing a hydrogenated quinoline bearing a ketone group."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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":["quinolines (CHEBI:26513)","methylpyridines (CHEBI:25340)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","quinolone (CHEBI:23765)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids","Anthranilic acid alkaloids"]}}