{"id":14347,"npaid":"NPA014347","original_name":"WS-7528","mol_formula":"C16H14O5","mol_weight":"286.2830","exact_mass":"286.0841","inchikey":"GRHSSRUEUOYZIV-UHFFFAOYSA-N","smiles":"CC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O","cluster_id":5126,"node_id":3671,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3","m_plus_h":"287.0914","m_plus_na":"309.0733","origin_reference":{"doi":"10.7164/antibiotics.43.1394","pmid":2272916,"authors":"Nakayama; Yagi; Tanaka; Kiyoto; Uchida; Hashimoto; Okuhara; Kohsaka","title":"WS-7528, a new isoflavanone with estrogen activity isolated from Streptomyces sp. No. 7528. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities","journal":"Journal of Antibiotics","year":1990,"volume":"43","issue":"11","pages":"1394-1402"},"origin_organism":{"id":4805,"type":"Bacterium","genus":"Streptomyces","species":"sp. No. 7528","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.43.1394","structure_smiles":"CC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010909"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000334","name":"Flavonoids","chemont_id":"CHEMONTID:0000334","description":"Plant secondary metabolites that contain the 2-phenylchromene skeleton. Plant secondary metabolites that contain the 2-phenylchromene skeleton."},"smiles":"CC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=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=GRHSSRUEUOYZIV-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000337","name":"Flavans","chemont_id":"CHEMONTID:0000337","description":"Compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","4'-hydroxyflavonoids","5-hydroxyflavonoids","7-hydroxyflavonoids","Alkyl aryl ethers","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Ethers","Flavanones","Flavans","Flavonoids","Hydrocarbon derivatives","Hydroxyflavonoids","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.","substituents":["Flavanone","Hydroxyflavonoid","4'-hydroxyflavonoid","5-hydroxyflavonoid","7-hydroxyflavonoid","Chromone","Benzopyran","Chromane","1-benzopyran","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","Phenol","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Ketone","Organoheterocyclic compound","Oxacycle","Ether","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001632","name":"Flavanones","chemont_id":"CHEMONTID:0001632","description":"Compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002993","name":"7-hydroxyflavonoids","chemont_id":"CHEMONTID:0002993","description":"Flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002992","name":"5-hydroxyflavonoids","chemont_id":"CHEMONTID:0002992","description":"Flavonoids that bear one hydroxyl group at the C-5 position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002989","name":"4'-hydroxyflavonoids","chemont_id":"CHEMONTID:0002989","description":"Flavonoids that bear one hydroxyl group at the C-4' position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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":[{"source":"LIPID MAPS","source_id":"LMPK12140303","annotations":["Flavanones"]}],"predicted_chebi_terms":["hydroxyflavonoid (CHEBI:71968)","chromones (CHEBI:23238)","aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","flavanones (CHEBI:28863)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","flavonoids (CHEBI:72544)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","flavans (CHEBI:38672)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Flavanones (PK1214)","Benzopyranoids (PK1311)","Flavans, Flavanols and Leucoanthocyanidins (PK1202)"]},"npclassifier":{"isglycoside":false,"class_results":["Flavanones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}