{"id":1395,"npaid":"NPA001395","original_name":"Kynapcin-28","mol_formula":"C19H12O10","mol_weight":"400.2950","exact_mass":"400.0430","inchikey":"MOXBJFJTLKHZPO-UHFFFAOYSA-N","smiles":"COC(=O)C1=C(C2=CC(=C(C=C2O1)O)O)C3=C(OC4=CC(=C(C=C43)O)O)C(=O)O","cluster_id":914,"node_id":791,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H12O10/c1-27-19(26)17-15(7-3-9(21)11(23)5-13(7)29-17)14-6-2-8(20)10(22)4-12(6)28-16(14)18(24)25/h2-5,20-23H,1H3,(H,24,25)","m_plus_h":"401.0503","m_plus_na":"423.0322","origin_reference":{"doi":"10.7164/antibiotics.55.623","pmid":12243451,"authors":"Kim, Sang-In; Park, In-Hye; Song, Kyung-Sik","title":"Kynapcin-13 and -28, new benzofuran prolyl endopeptidase inhibitors from Polyozellus multiplex","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"7","pages":"623-628"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.623","structure_smiles":"COC(=O)C1=C(C2=CC(=C(C=C2O1)O)O)C3=C(OC4=CC(=C(C=C43)O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004326"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. 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Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004805","name":"Furoic acid esters","chemont_id":"CHEMONTID:0004805","description":"Ester derivatives of furoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001448","name":"Furoic acids","chemont_id":"CHEMONTID:0001448","description":"Organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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":["furans (CHEBI:24129)","carboxylic ester (CHEBI:33308)","furoic acid (CHEBI:36055)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}