{"id":20679,"npaid":"NPA020679","original_name":"Actiketal","mol_formula":"C15H15NO5","mol_weight":"289.2870","exact_mass":"289.0950","inchikey":"JGRHJZLSKWAAPV-HNNXBMFYSA-N","smiles":"CC1=CC(=C2C(=C1)C(=O)[C@@](O2)(C3CC(=O)NC(=O)C3)O)C","cluster_id":6497,"node_id":4494,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H15NO5/c1-7-3-8(2)13-10(4-7)14(19)15(20,21-13)9-5-11(17)16-12(18)6-9/h3-4,9,20H,5-6H2,1-2H3,(H,16,17,18)/t15-/m0/s1","m_plus_h":"290.1023","m_plus_na":"312.0842","origin_reference":{"doi":"10.7164/antibiotics.44.160","pmid":2010356,"authors":"Sonoda T; Osada H; Uzawa J; Isono K","title":"ACTIKETAL, A NEW MEMBER OF THE GLUTARIMIDE ANTIBIOTICS","journal":"Journal of Antibiotics","year":1991,"volume":"44","issue":"2","pages":"160-163"},"origin_organism":{"id":5932,"type":"Bacterium","genus":"Streptomyces","species":"pulveraceus subsp. epiderstagenes","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.44.160","structure_smiles":"CC1=CC(=C2C(=C1)C(=O)[C@@](O2)(C3CC(=O)NC(=O)C3)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001449"},{"external_db_name":"npmrd","external_db_code":"NP0008985"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"CC1=CC(C)=C2O[C@@](O)(C3CC(O)=NC(=O)C3)C(=O)C2=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=JGRHJZLSKWAAPV-HNNXBMFYSA-N","subclass":null,"ancestors":["Acyloins","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzenoids","Benzofurans","Carbonyl compounds","Carboxylic acids and derivatives","Chemical entities","Coumarans","Ethers","Hemiacetals","Hydrocarbon derivatives","Hydropyridines","Imines","Ketones","Lactims","N-acylimines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Tetrahydropyridines"],"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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Benzofuran","Coumaran","Aryl ketone","Aryl alkyl ketone","Tetrahydropyridine","Acyloin","Hydropyridine","Benzenoid","Lactim","N-acylimine","Hemiacetal","Ketone","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen 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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003091","name":"N-acylimines","chemont_id":"CHEMONTID:0003091","description":"N-acyl derivatives of imines. Imines are compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002854","name":"Lactims","chemont_id":"CHEMONTID:0002854","description":"Cyclic amides of carboximidic acids. Lactams are tautomers of lactams, having an endocyclic carbon-nitrogen double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":["1-benzofurans (CHEBI:38830)","aromatic ketone (CHEBI:76224)","tetrahydropyridine (CHEBI:26921)","benzenoid aromatic compound (CHEBI:33836)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","N-acylimine (CHEBI:51517)","lactam (CHEBI:24995)","hemiacetal (CHEBI:5653)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","organooxygen compound (CHEBI:36963)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Piperidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Lysine alkaloids"]}}