{"id":12119,"npaid":"NPA012119","original_name":"Limazepine D","mol_formula":"C15H14N2O3","mol_weight":"270.2880","exact_mass":"270.1004","inchikey":"SKMAAAVNEKWJHB-UHFFFAOYSA-N","smiles":"CCC1=CN2C(=C1)C=NC3=C(C2=O)C=CC(=C3O)OC","cluster_id":4595,"node_id":1831,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H14N2O3/c1-3-9-6-10-7-16-13-11(15(19)17(10)8-9)4-5-12(20-2)14(13)18/h4-8,18H,3H2,1-2H3","m_plus_h":"271.1077","m_plus_na":"293.0896","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=CN2C(=C1)C=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":"NP0008464"}],"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=CN2C(=C1)C=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=SKMAAAVNEKWJHB-UHFFFAOYSA-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","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenol ethers","Phenols","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 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","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Lactam","Ether","Azacycle","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen 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/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/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/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":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","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 heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Benzodiazepine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}