{"id":18141,"npaid":"NPA018141","original_name":"Endophenazine A1","mol_formula":"C18H16N2O3","mol_weight":"308.3370","exact_mass":"308.1161","inchikey":"VJNPRSAWVPWWEV-DHZHZOJOSA-N","smiles":"C/C(=C\\CC1=CC=CC2=NC3=CC=CC(=C3N=C21)C(=O)O)/CO","cluster_id":5428,"node_id":3859,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+","m_plus_h":"309.1234","m_plus_na":"331.1053","origin_reference":{"doi":"10.1021/np400915p","pmid":24617951,"authors":"Heine, Daniel; Martin, Karin; Hertweck, Christian","title":"Genomics-guided discovery of endophenazines from Kitasatospora sp. HKI 714","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"4","pages":"1083-1087"},"origin_organism":{"id":4301,"type":"Bacterium","genus":"Kitasatospora","species":"sp. HKI 714","taxon":{"id":281,"name":"Kitasatospora","rank":"genus","taxon_db":"lpsn","external_id":"515888","ncbi_id":2063,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400915p","structure_smiles":"C/C(=C\\CC1=CC=CC2=NC3=CC=CC(=C3N=C21)C(=O)O)/CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000934"},{"external_db_name":"npmrd","external_db_code":"NP0012625"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. They are subdivided in benzodiazines and naphthyridines."},"smiles":"C\\C(CO)=C/CC1=C2N=C3C(C=CC=C3C(O)=O)=NC2=CC=C1","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=VJNPRSAWVPWWEV-DHZHZOJOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. The diazine ring is an analogue of benzene, where two carbon atoms are replaced by nitrogen atoms."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Benzenoids","Benzodiazines","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenazines and derivatives","Primary alcohols","Pyrazines","Quinoxalines"],"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 phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.","substituents":["Phenazine","Pyrazine","Benzenoid","Heteroaromatic compound","Carboxylic acid derivative","Carboxylic acid","Azacycle","Alcohol","Hydrocarbon derivative","Primary alcohol","Organic oxide","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000416","name":"Phenazines and derivatives","chemont_id":"CHEMONTID:0000416","description":"Polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000486","name":"Quinoxalines","chemont_id":"CHEMONTID:0000486","description":"Compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["pyrazines (CHEBI:38314)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}