{"id":19802,"npaid":"NPA019802","original_name":"Limazepine E","mol_formula":"C15H16N2O3","mol_weight":"272.3040","exact_mass":"272.1161","inchikey":"FOMJEHKAWAOFOV-RZCNENHTSA-N","smiles":"C/C=C/1\\C[C@H]2C=NC3=C(C=CC(=C3O)OC)C(=O)N2C1","cluster_id":6332,"node_id":1831,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16N2O3/c1-3-9-6-10-7-16-13-11(15(19)17(10)8-9)4-5-12(20-2)14(13)18/h3-5,7,10,18H,6,8H2,1-2H3/b9-3+/t10-/m0/s1","m_plus_h":"273.1234","m_plus_na":"295.1053","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":["10.1021/acs.joc.8b00643"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800827w","structure_smiles":"C/C=C/1\\C[C@H]2C=NC3=C(C=CC(=C3O)OC)C(=O)N2C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001652"},{"external_db_name":"npmrd","external_db_code":"NP0008465"}],"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":"COC1=C(O)C2=C(C=C1)C(=O)N1C\\C(C[C@H]1C=N2)=C\\C","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=FOMJEHKAWAOFOV-RZCNENHTSA-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","Anisoles","Azacyclic compounds","Benzenoids","Benzodiazepines","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Imines","Lactams","Organic 1,3-dipolar compounds","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","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Tertiary carboxylic acid 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","Anisole","Phenol ether","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","Phenol","Benzenoid","Pyrrolidine","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Carboxylic acid derivative","Ether","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Hydrocarbon derivative","Imine","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Organic oxide","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/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/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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","benzodiazepine (CHEBI:22720)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Benzodiazepine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}