{"id":29476,"npaid":"NPA029476","original_name":"Tolypyridone C","mol_formula":"C21H25NO4","mol_weight":"355.4340","exact_mass":"355.1784","inchikey":"HLYMRXUSGGFLEA-CTXXGXLOSA-N","smiles":"C/C=C/C[C@H](C)C[C@H](C)C(=O)C1=C(O)C(C2=CC=C(O)C=C2)=CNC1=O","cluster_id":1589,"node_id":1304,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H25NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(12-22-21(18)26)15-7-9-16(23)10-8-15/h4-5,7-10,12-14,23H,6,11H2,1-3H3,(H2,22,25,26)/b5-4+/t13-,14-/m0/s1","m_plus_h":"356.1857","m_plus_na":"378.1676","origin_reference":{"doi":"10.1021/acs.jnatprod.0c00675","pmid":33095987,"authors":"Zhang, Wei-Yang; Zhong, Yue; Yu, Yang; Shi, Dan-Feng; Huang, Hui-Yun; Tang, Xiao-Long; Wang, Yong-Heng; Chen, Guo-Dong; Zhang, Hui-Ping; Liu, Chen-Li; Hu, Dan; Gao, Hao; Yao, Xin-Sheng","title":"4-Hydroxy Pyridones from Heterologous Expression and Cultivation of the Native Host","journal":"Journal of Natural Products","year":2020,"volume":"83","issue":"11","pages":"3338-3346"},"origin_organism":{"id":10079,"type":"Fungus","genus":"Tolypocladium","species":"sp. 49Y","taxon":{"id":970,"name":"Tolypocladium","rank":"genus","taxon_db":"mycobank","external_id":"10242","ncbi_id":29909,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":965,"name":"Ophiocordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504190","ncbi_id":474942}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.0c00675","structure_smiles":"C/C=C/C[C@H](C)C[C@H](C)C(=O)C1=C(O)C(C2=CC=C(O)C=C2)=CNC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002230"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"C\\C=C\\C[C@H](C)C[C@H](C)C(=O)C1=C(O)C(=CNC1=O)C1=CC=C(O)C=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=HLYMRXUSGGFLEA-CTXXGXLOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002317","name":"Phenylpyridines","chemont_id":"CHEMONTID:0002317","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dihydropyridines","Enones","Fatty Acyls","Fatty amides","Halopyridines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Hydroxypyridines","Ketones","Lactams","Lipids and lipid-like molecules","Methylpyridines","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Polyhalopyridines","Pyridines and derivatives","Pyridinones","Vinylogous acids","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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.","substituents":["3-phenylpyridine","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Hydroxypyridine","Pyridinone","Phenol","Dihydropyridine","Benzenoid","Hydropyridine","Monocyclic benzene moiety","Heteroaromatic compound","Vinylogous amide","Vinylogous acid","Lactam","Ketone","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002317","name":"Phenylpyridines","chemont_id":"CHEMONTID:0002317","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000367","name":"Dihydropyridines","chemont_id":"CHEMONTID:0000367","description":"Compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}