{"id":10773,"npaid":"NPA010773","original_name":"Benastatin C","mol_formula":"C29H28O5","mol_weight":"456.5380","exact_mass":"456.1937","inchikey":"QUNHGOCXEGJZAT-UHFFFAOYSA-N","smiles":"CCCCCC1=CC(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)O)O","cluster_id":2434,"node_id":1471,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H28O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h8-14,30-33H,4-7H2,1-3H3","m_plus_h":"457.2010","m_plus_na":"479.1829","origin_reference":{"doi":"10.7164/antibiotics.46.712","pmid":8514625,"authors":"AOYAMA, TAKAYUKI; KOJIMA, FUKIKO; YAMAZAK, TADAO; TATEE, TOCHIRO; ABE, FUMINORI; MURAOKA, YASUHIKO; NAGANAWA, HIROSHI; AOYAG, TAKAAKI; TAKEUCHI, TOMIO","title":"Benastatins C and D, new inhibitors of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. Production, isolation, structure determination and biological activities","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"5","pages":"712-718"},"origin_organism":{"id":1993,"type":"Bacterium","genus":"Streptomyces","species":"sp. MI384-DF12","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.46.712","structure_smiles":"CCCCCC1=CC(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022989"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"smiles":"CCCCCC1=CC(O)=C2C(C=CC3=C(O)C4=C(C=C23)C(C)(C)C2=CC(O)=CC(O)=C2C4=O)=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=QUNHGOCXEGJZAT-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Naphthacenes","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenanthrols","Phenols","Polyols","Vinylogous acids"],"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 naphthacenes. These are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings.","substituents":["Tetracene","Phenanthrol","Phenanthrene","1-naphthol","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Vinylogous acid","Ketone","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrol (CHEBI:25962)","naphthols (CHEBI:25392)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetracenes (CHEBI:51270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","phenanthrenes (CHEBI:25961)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Benastatins and derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}