{"id":5217,"npaid":"NPA005217","original_name":"Naphthyridinomycin","mol_formula":"C21H27N3O6","mol_weight":"417.4620","exact_mass":"417.1900","inchikey":"SXDWNOFDSOXRRM-DDMUOLFQSA-N","smiles":"COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1C3C4C(CC([C@H]1O)N4C)C1OCCN1C23","cluster_id":1686,"node_id":1377,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H27N3O6/c1-8-17(26)13-12(18(27)19(8)29-3)11(7-25)24-16-14-9(6-10(20(24)28)22(14)2)21-23(15(13)16)4-5-30-21/h9-11,14-16,20-21,25,28H,4-7H2,1-3H3/t9?,10?,11-,14?,15?,16?,20-,21?/m1/s1","m_plus_h":"418.1973","m_plus_na":"440.1792","origin_reference":{"doi":"10.7164/antibiotics.28.497","pmid":807549,"authors":"Kluepfel, D; Baker, H A; Piattoni, G; Sehgal, S N; Sidorowicz, A; Singh, K; Vézina, C","title":"Naphthyridinomycin, a new broad-spectrum antibiotic","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"7","pages":"497"},"origin_organism":{"id":2764,"type":"Bacterium","genus":"Streptomyces","species":"lusitanus AY B-1026","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":"10.7164/antibiotics.28.497","structure_smiles":"COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1C3C4C(CC([C@H]1O)N4C)C1OCCN1C23","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000394"},{"external_db_name":"npmrd","external_db_code":"NP0022722"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002566","name":"Isoquinolines and derivatives","chemont_id":"CHEMONTID:0002566","description":"Aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine."},"smiles":"COC1=C(C)C(=O)C2=C(C(CO)N3C(O)C4CC5C6OCCN6C2C3C5N4C)C1=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=SXDWNOFDSOXRRM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"ancestors":["Alcohols and polyols","Alkanolamines","Amines","Azacyclic compounds","Azepanes","Azolidines","Carbonyl compounds","Chemical entities","Diazanaphthalenes","Diazinanes","Hemiaminals","Hydrocarbon derivatives","Isoquinoline quinones","Isoquinolines and derivatives","Isoquinolones and derivatives","Ketones","N-alkylpiperazines","N-alkylpyrrolidines","N-methylpiperazines","Naphthyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazolidines","Piperazines","Piperazinopiperidines","Piperidines","Primary alcohols","Pyrrolidines","Tertiary amines","Trialkylamines","Vinylogous esters"],"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 isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.","substituents":["Isoquinoline quinone","Isoquinolone","Diazanaphthalene","Naphthyridine","Piperazino-3,4-b-piperidine","Azepane","N-alkylpiperazine","N-methylpiperazine","1,4-diazinane","N-alkylpyrrolidine","Piperazine","Piperidine","Vinylogous ester","Oxazolidine","Pyrrolidine","Hemiaminal","Ketone","Tertiary aliphatic amine","Tertiary amine","Azacycle","Oxacycle","Alkanolamine","Organooxygen compound","Organonitrogen compound","Organic oxide","Organic nitrogen compound","Alcohol","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Amine","Primary alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002567","name":"Isoquinoline quinones","chemont_id":"CHEMONTID:0002567","description":"Isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002054","name":"Isoquinolones and derivatives","chemont_id":"CHEMONTID:0002054","description":"Aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001857","name":"Naphthyridines","chemont_id":"CHEMONTID:0001857","description":"Compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002377","name":"Piperazinopiperidines","chemont_id":"CHEMONTID:0002377","description":"Organic aromatic compounds containing a piperazine ring fused to a piperidine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000307","name":"Azepanes","chemont_id":"CHEMONTID:0000307","description":"Organic compounds containing a saturated seven member heterocycle, with one nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000108","name":"Oxazolidines","chemont_id":"CHEMONTID:0000108","description":"Compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001088","name":"Hemiaminals","chemont_id":"CHEMONTID:0001088","description":"Compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"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)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoquinolines (CHEBI:24922)","naphthyridine derivative (CHEBI:73539)","organic heterobicyclic compound (CHEBI:27171)","organonitrogen heterocyclic compound (CHEBI:38101)","azepanes (CHEBI:46986)","N-methylpiperazine (CHEBI:46920)","piperidines (CHEBI:26151)","N-alkylpyrrolidine (CHEBI:46775)","oxazolidines (CHEBI:38329)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","ketone (CHEBI:17087)","hemiaminal (CHEBI:73080)","tertiary amino compound (CHEBI:50996)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","pyrrolidines (CHEBI:38260)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","amino alcohol (CHEBI:22478)","tertiary amine (CHEBI:32876)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetrahydroisoquinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tyrosine alkaloids"]}}