{"id":11461,"npaid":"NPA011461","original_name":"Endophenazine G","mol_formula":"C18H16N2O3","mol_weight":"308.3370","exact_mass":"308.1161","inchikey":"NJZPIKQNYWPUTK-MDZDMXLPSA-N","smiles":"CC(C)(/C=C/C1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)C(=O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H16N2O3/c1-18(2,23)10-9-11-5-3-7-13-15(11)20-16-12(17(21)22)6-4-8-14(16)19-13/h3-10,23H,1-2H3,(H,21,22)/b10-9+","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":"CC(C)(/C=C/C1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000934"},{"external_db_name":"npmrd","external_db_code":"NP0012627"}],"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":"CC(C)(O)\\C=C\\C1=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=NJZPIKQNYWPUTK-MDZDMXLPSA-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","Benzene and substituted derivatives","Benzenoids","Benzodiazines","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cinnamyl alcohols","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","Phenylpropanoids and polyketides","Pyrazines","Quinoxalines","Styrenes","Tertiary alcohols"],"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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylpropanoid (CHEBI:26004)","styrenes (CHEBI:26799)","pyrazines (CHEBI:38314)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","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"]}}