{"id":12390,"npaid":"NPA012390","original_name":"Aflaquinolone F","mol_formula":"C15H13NO3","mol_weight":"255.2730","exact_mass":"255.0895","inchikey":"ICAOEYXCZNNQNW-HIFRSBDPSA-N","smiles":"C1=CC=C(C=C1)[C@]2([C@@H](C(=O)NC3=CC=CC=C32)O)O","cluster_id":60,"node_id":56,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H13NO3/c17-13-14(18)16-12-9-5-4-8-11(12)15(13,19)10-6-2-1-3-7-10/h1-9,13,17,19H,(H,16,18)/t13-,15+/m1/s1","m_plus_h":"256.0968","m_plus_na":"278.0787","origin_reference":{"doi":"10.1021/np200958r","pmid":22295903,"authors":"Neff, Scott A.; Lee, Sang Un; Asami, Yukihiro; Ahn, Jong Seog; Oh, Hyuncheol; Baltrusaitis, Jonas; Gloer, James B.; Wicklow, Donald T.","title":"Aflaquinolones A-G: Secondary metabolites from marine and fungicolous isolates of aspergillus spp","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"3","pages":"464-472"},"origin_organism":{"id":542,"type":"Fungus","genus":"Aspergillus","species":"isolate (SF-5044)","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200958r","structure_smiles":"C1=CC=C(C=C1)[C@]2([C@@H](C(=O)NC3=CC=CC=C32)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851701%NCGC00381143-01_C15H13NO3_2(1H)-Quinolinone, 3,4-dihydro-3,4-dihydroxy-4-phenyl-%1"},{"external_db_name":"npmrd","external_db_code":"NP0010630"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=ICAOEYXCZNNQNW-HIFRSBDPSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"O[C@@H]1C(=O)NC2=CC=CC=C2[C@@]1(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=ICAOEYXCZNNQNW-HIFRSBDPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002348","name":"Phenylquinolines","chemont_id":"CHEMONTID:0002348","description":"Heterocyclic compounds containing a quinoline moiety substituted with a phenyl group."},"ancestors":["1,2-diols","Alcohols and polyols","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroquinolines","Hydroquinolones","Hydroxyquinolines","Hydroxyquinolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenylquinolines","Polyols","Quinolines and derivatives","Quinolones and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Tertiary 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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.","substituents":["Phenylquinoline","Hydroxyquinolone","Tetrahydroquinolone","Quinolone","Hydroxyquinoline","Tetrahydroquinoline","Monocyclic benzene moiety","Benzenoid","Tertiary alcohol","1,2-diol","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Lactam","Carboxylic acid derivative","Azacycle","Alcohol","Hydrocarbon derivative","Organic nitrogen compound","Organic oxide","Carbonyl group","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002348","name":"Phenylquinolines","chemont_id":"CHEMONTID:0002348","description":"Heterocyclic compounds containing a quinoline moiety substituted with a phenyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001714","name":"Hydroxyquinolones","chemont_id":"CHEMONTID:0001714","description":"Compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001716","name":"Hydroquinolones","chemont_id":"CHEMONTID:0001716","description":"Compounds containing a hydrogenated quinoline bearing a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxyquinoline (CHEBI:38774)","quinolone (CHEBI:23765)","quinolines (CHEBI:26513)","benzenes (CHEBI:22712)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids","Anthranilic acid alkaloids"]}}