{"id":3778,"npaid":"NPA003778","original_name":"Citridone A","mol_formula":"C19H19NO2","mol_weight":"293.3660","exact_mass":"293.1416","inchikey":"XFLJBHHWXWWOOI-SMNXXWJPSA-N","smiles":"C[C@H]1[C@@H]2C3=C(C(=CNC3=O)C4=CC=CC=C4)O[C@@]2(C=C1C)C","cluster_id":2047,"node_id":1613,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1","m_plus_h":"294.1489","m_plus_na":"316.1308","origin_reference":{"doi":"10.1038/ja.2005.38","pmid":16060382,"authors":"Fukuda, Takashi; Yamaguchi, Yuichi; Masuma, Rokuro; Tomoda, Hiroshi; Omura, Satoshi","title":"Citridones, new potentiators of antifungal miconazole activity, produced by Penicillium sp. FKI-1938: I. Taxonomy, fermentation, isolation and biological properties","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"5","pages":"309-314"},"origin_organism":{"id":2217,"type":"Fungus","genus":"Penicillium","species":"sp. FKI-1938","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":["10.1021/ol200022a","10.1021/ol2017802"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.38","structure_smiles":"C[C@H]1[C@@H]2C3=C(C(=CNC3=O)C4=CC=CC=C4)O[C@@]2(C=C1C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002268"},{"external_db_name":"npmrd","external_db_code":"NP0005951"}],"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@H]1[C@@H]2C3=C(O[C@]2(C)C=C1C)C(=CNC3=O)C1=CC=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=XFLJBHHWXWWOOI-SMNXXWJPSA-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":["Alkyl aryl ethers","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpyridines","Pyridines and derivatives","Pyridinones","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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.","substituents":["3-phenylpyridine","Alkyl aryl ether","Pyridinone","Monocyclic benzene moiety","Benzenoid","Vinylogous ester","Heteroaromatic compound","Lactam","Azacycle","Ether","Oxacycle","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen 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/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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/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/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/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/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":["pyridone (CHEBI:38183)","aromatic ether (CHEBI:35618)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenylpyridine (CHEBI:38193)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","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"]}}