{"id":12617,"npaid":"NPA012617","original_name":"CJ-16,196","mol_formula":"C19H21NO4","mol_weight":"327.3800","exact_mass":"327.1471","inchikey":"UHCZAGPGRURPHV-DOHRTDMTSA-N","smiles":"CC(/C(=C/[C@@]1([C@@H](OC2=C1C(=O)NC=C2C3=CC=CC=C3)O)C)/C)O","cluster_id":4716,"node_id":1613,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H21NO4/c1-11(12(2)21)9-19(3)15-16(24-18(19)23)14(10-20-17(15)22)13-7-5-4-6-8-13/h4-10,12,18,21,23H,1-3H3,(H,20,22)/b11-9+/t12?,18-,19+/m1/s1","m_plus_h":"328.1544","m_plus_na":"350.1363","origin_reference":{"doi":"10.7164/antibiotics.55.6","pmid":11918067,"authors":"Sakemi, Shinichi; Bordner, Jon; DeCosta, Debra L.; Dekker, Koen A.; Hirai, Hideo; Inagaki, Taisuke; Kim, Yoon-Jeong; Kojima, Nakao; Sims, Jeffrey C.; Sugie, Yutaka; Sugiura, Akemi; Sutcliffe, Joyce A.; Tachikawa, Kiyoshi; Truesdell, Susan J.; Wong, John W.; Yoshikawa, Nobuji; Kojima, Yasuhiro","title":"CJ-15,696 and its analogs, new furopyridine antibiotics from the fungus Cladobotryum varium: Fermentation, isolation, structural elucidation, biotransformation and antibacterial activities","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"1","pages":"6-18"},"origin_organism":{"id":3918,"type":"Fungus","genus":"Cladobotryum","species":"varium CL12284","taxon":{"id":904,"name":"Cladobotryum","rank":"genus","taxon_db":"mycobank","external_id":"7674","ncbi_id":73504,"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":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.6","structure_smiles":"CC(/C(=C/[C@@]1([C@@H](OC2=C1C(=O)NC=C2C3=CC=CC=C3)O)C)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004116"}],"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":"CC(O)C(\\C)=C\\[C@]1(C)[C@H](O)Oc2c1c(O)ncc2-c1ccccc1","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=UHCZAGPGRURPHV-DOHRTDMTSA-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":["Alcohols and polyols","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Ethers","Hemiacetals","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpyridines","Pyridines and derivatives","Secondary 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.","substituents":["3-phenylpyridine","Hydroxypyridine","Monocyclic benzene moiety","Benzenoid","Heteroaromatic compound","Hemiacetal","Secondary alcohol","Oxacycle","Azacycle","Alcohol","Hydrocarbon derivative","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic 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/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/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/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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["hydroxypyridine (CHEBI:24745)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","phenylpyridine (CHEBI:38193)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}