{"id":1837,"npaid":"NPA001837","original_name":"Diazepinomicin","mol_formula":"C28H34N2O4","mol_weight":"462.5900","exact_mass":"462.2519","inchikey":"SALVHVNECODMJP-GNUCVDFRSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CN1C2=CC(=CC(=C2NC3=C(C1=O)C=CC=C3O)O)O)/C)/C)C","cluster_id":1160,"node_id":990,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+","m_plus_h":"463.2592","m_plus_na":"485.2411","origin_reference":{"doi":"10.1021/np040042r","pmid":15332871,"authors":"Charan, Romila D.; Schlingmann, Gerhard; Janso, Jeffrey; Bernan, Valerie; Feng, Xidong; Carter, Guy T.","title":"Diazepinomicin, a new antimicrobial alkaloid from a marine Micromonospora sp","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"8","pages":"1431-1433"},"origin_organism":{"id":777,"type":"Bacterium","genus":"Micromonospora","species":"sp.","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np040042r","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CN1C2=CC(=CC(=C2NC3=C(C1=O)C=CC=C3O)O)O)/C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000679"},{"external_db_name":"npmrd","external_db_code":"NP0005488"}],"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":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CN1C2=C(NC3=C(O)C=CC=C3C1=O)C(O)=CC(O)=C2","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=SALVHVNECODMJP-GNUCVDFRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000072","name":"Dibenzodiazepines","chemont_id":"CHEMONTID:0000072","description":"Compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring."},"ancestors":["1,4-benzodiazepines","1,4-diazepines","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Benzodiazepines","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazepines","Dibenzodiazepines","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Polyols","Prenol lipids","Primary amines","Primary aromatic amines","Secondary amines","Sesquiterpenoids","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 dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.","substituents":["Dibenzodiazepine","Sesquiterpenoid","Farsesane sesquiterpenoid","1,4-benzodiazepine","Para-diazepine","1-hydroxy-2-unsubstituted benzenoid","1-hydroxy-4-unsubstituted benzenoid","Phenol","Benzenoid","Primary aromatic amine","Vinylogous amide","Tertiary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Lactam","Carboxylic acid derivative","Azacycle","Secondary amine","Polyol","Amine","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000072","name":"Dibenzodiazepines","chemont_id":"CHEMONTID:0000072","description":"Compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},{"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."},{"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/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/C0001336","name":"1,4-diazepines","chemont_id":"CHEMONTID:0001336","description":"Organic compounds containing 1,4-diazepine, a seven-member heterocyclic ring with two nitrogen atoms in positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002453","name":"Primary aromatic amines","chemont_id":"CHEMONTID:0002453","description":"Primary amines where the only hydrocarbyl substituent of the amine group is aromatic. Primary amines have the general formula RNH2 (R=aryl)."},{"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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002451","name":"Secondary amines","chemont_id":"CHEMONTID:0002451","description":"Amines having the nitrogen atom linked to exactly two hydrocarbyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","benzodiazepine (CHEBI:22720)","phenols (CHEBI:33853)","diazepine (CHEBI:47918)","primary arylamine (CHEBI:50471)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","secondary amine (CHEBI:32863)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzodiazepine (CHEBI:64051)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","carbonyl compound (CHEBI:36586)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}