{"id":21254,"npaid":"NPA021254","original_name":"Kynapcin-12","mol_formula":"C22H18O8","mol_weight":"410.3780","exact_mass":"410.1002","inchikey":"WOUMFZZOFGTIFS-UHFFFAOYSA-N","smiles":"CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C)C3=CC=C(C=C3)O)O","cluster_id":24,"node_id":23,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3","m_plus_h":"411.1075","m_plus_na":"433.0894","origin_reference":{"doi":"10.7164/antibiotics.53.714","pmid":10994814,"authors":"Lee HJ; Rhee IK; Lee KB; Yoo ID; Song KS","title":"Kynapcin-12, a New p-Terphenyl Derivative from Polyozellus multiplex. Inhibits Prolyl Endopeptidase","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"7","pages":"714-719"},"origin_organism":{"id":1039,"type":"Fungus","genus":"Polyozellus","species":"multiplex","taxon":{"id":1610,"name":"Polyozellus","rank":"genus","taxon_db":"mycobank","external_id":"18327","ncbi_id":281718,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1603,"name":"Thelephorales","rank":"order","taxon_db":"mycobank","external_id":"90575","ncbi_id":56487},{"id":1609,"name":"Thelephoraceae","rank":"family","taxon_db":"mycobank","external_id":"81463","ncbi_id":56488}]}},"syntheses":["10.1016/j.bmcl.2014.05.091"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.714","structure_smiles":"CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C)C3=CC=C(C=C3)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003444"}],"classyfire":{"class":{"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."},"smiles":"CC(=O)OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(O)=C1C1=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=WOUMFZZOFGTIFS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002042","name":"Terphenyls","chemont_id":"CHEMONTID:0002042","description":"Polycyclic aromatic compounds containing a terphenyl skeleton, which consists of a benzene ring substituted with two phenyl groups. Isomers of terphenyl include m-terphenyls (1,3-diphenylbenzenes),  o-terphenyls (1,2-diphenylbenzenes),  p-terphenyls (1,4-diphenylbenzenes)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Biphenyls and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Hydroquinones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-terphenyls","Phenol esters","Phenols","Phenoxy compounds","Terphenyls"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.","substituents":["Para-terphenyl","Biphenyl","Phenol ester","Phenoxy compound","Hydroquinone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Dicarboxylic acid or derivatives","Carboxylic acid ester","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002126","name":"P-terphenyls","chemont_id":"CHEMONTID:0002126","description":"Terphenyls with a structure containing the 1,4-diphenylbenzene skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002319","name":"Phenol esters","chemont_id":"CHEMONTID:0002319","description":"Aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["biphenyls (CHEBI:22888)","benzoate ester (CHEBI:36054)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","hydroquinones (CHEBI:24646)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","para-terphenyl (CHEBI:75874)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ring assembly (CHEBI:36820)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)","Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}