{"id":10741,"npaid":"NPA010741","original_name":"Marinoazepinone A","mol_formula":"C19H16N2O2","mol_weight":"304.3490","exact_mass":"304.1212","inchikey":"AVGNIFTUBAVXTR-UHFFFAOYSA-N","smiles":"CN1C(C(=O)C2=C(C=CN2)C3=CC=CC=C31)C4=CC=C(C=C4)O","cluster_id":4250,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H16N2O2/c1-21-16-5-3-2-4-14(16)15-10-11-20-17(15)19(23)18(21)12-6-8-13(22)9-7-12/h2-11,18,20,22H,1H3","m_plus_h":"305.1285","m_plus_na":"327.1104","origin_reference":{"doi":"10.1016/j.chembiol.2015.07.014","pmid":26299672,"authors":"Choi, Eun Ju; Nam, Sang-Jip; Paul, Lauren; Beatty, Deanna; Kauffman, Christopher A; Jensen, Paul R; Fenical, William","title":"Previously Uncultured Marine Bacteria Linked to Novel Alkaloid Production.","journal":"Chemistry & Biology","year":2015,"volume":"22","issue":"9","pages":"1270-1279"},"origin_organism":{"id":1273,"type":"Bacterium","genus":"Mooreia","species":"alkaloidigena CNX-216","taxon":{"id":354,"name":"Mooreia","rank":"genus","taxon_db":"lpsn","external_id":"518338","ncbi_id":1522130,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":345,"name":"Cytophagia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":768503},{"id":346,"name":"Cytophagales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":768507},{"id":353,"name":"Mooreiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1522129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2015.07.014","structure_smiles":"CN1C(C(=O)C2=C(C=CN2)C3=CC=CC=C31)C4=CC=C(C=C4)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014630"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},"smiles":"CN1C(c2ccc(O)cc2)C(=O)c2[nH]ccc2-c2ccccc12","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=AVGNIFTUBAVXTR-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Amines","Aralkylamines","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Azepines","Benzazepines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Dialkylarylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrroles","Tertiary alkylarylamines","Tertiary 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 benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).","substituents":["Benzazepine","Tertiary aliphatic/aromatic amine","Aryl ketone","Dialkylarylamine","Aryl alkyl ketone","Azepine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Aralkylamine","Monocyclic benzene moiety","Benzenoid","Pyrrole","Heteroaromatic compound","Tertiary amine","Ketone","Azacycle","Hydrocarbon derivative","Amine","Organic oxide","Organooxygen compound","Organonitrogen compound","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"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/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/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/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/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":["dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","aromatic ketone (CHEBI:76224)","azepine (CHEBI:48105)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzazepine (CHEBI:35676)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}