{"id":7410,"npaid":"NPA007410","original_name":"Limazepine A","mol_formula":"C15H16N2O4","mol_weight":"288.3030","exact_mass":"288.1110","inchikey":"WFFPORSPDSBCLL-JTQLQIEISA-N","smiles":"CCC1=CN2[C@@H](C1)C(=O)NC3=C(C2=O)C=CC(=C3O)OC","cluster_id":2315,"node_id":1831,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,18H,3,6H2,1-2H3,(H,16,19)/t10-/m0/s1","m_plus_h":"289.1183","m_plus_na":"311.1002","origin_reference":{"doi":"10.1021/np800827w","pmid":19388705,"authors":"Fotso, Serge; Zabriskie, T. Mark; Proteau, Philip J.; Flatt, Patricia M.; Santosa, Dwi Andreas; Sulastri; Mahmud, Taifo","title":"Limazepines A-F, pyrrolo[1,4]benzodiazepine antibiotics from an Indonesian Micrococcus sp","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"4","pages":"690-695"},"origin_organism":{"id":1163,"type":"Bacterium","genus":"Micrococcus","species":"sp ICBB 8177","taxon":{"id":290,"name":"Micrococcus","rank":"genus","taxon_db":"lpsn","external_id":"516085","ncbi_id":1269,"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":285,"name":"Micrococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85006},{"id":286,"name":"Micrococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1268}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800827w","structure_smiles":"CCC1=CN2[C@@H](C1)C(=O)NC3=C(C2=O)C=CC(=C3O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001652"},{"external_db_name":"npmrd","external_db_code":"NP0008460"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000295","name":"Benzodiazepines","chemont_id":"CHEMONTID:0000295","description":"Organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms)."},"smiles":"CCC1=CN2[C@@H](C1)C(=O)NC1=C(C=CC(OC)=C1O)C2=O","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=WFFPORSPDSBCLL-JTQLQIEISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},"ancestors":["1,4-benzodiazepines","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Azacyclic compounds","Benzenoids","Benzodiazepines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Pyrrolines","Secondary carboxylic acid amides","Tertiary amines","Tertiary carboxylic acid amides","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 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.","substituents":["1,4-benzodiazepine","Alpha-amino acid or derivatives","Anisole","Phenol ether","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","Phenol","Benzenoid","Vinylogous amide","Tertiary carboxylic acid amide","Pyrroline","Amino acid or derivatives","Carboxamide group","Lactam","Tertiary amine","Secondary carboxylic acid amide","Ether","Carboxylic acid derivative","Azacycle","Organonitrogen compound","Organic oxide","Carbonyl group","Organooxygen compound","Organic oxygen compound","Amine","Hydrocarbon derivative","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002452","name":"Tertiary amines","chemont_id":"CHEMONTID:0002452","description":"Amines having the nitrogen atom linked to exactly three hydrocarbyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","pyrroline (CHEBI:23763)","tertiary amine (CHEBI:32876)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzodiazepine (CHEBI:22720)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Benzodiazepine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}