{"id":18048,"npaid":"NPA018048","original_name":"UCE-6","mol_formula":"C24H20O8","mol_weight":"436.4160","exact_mass":"436.1158","inchikey":"YNAKLZFMOFNLRE-UHFFFAOYSA-N","smiles":"CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C4C=C(C=C(C4=C3O)CC(=O)CC(C)O)O)O","cluster_id":2391,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H20O8/c1-9(25)3-13(26)4-11-5-14(27)6-12-7-15-20(23(31)18(11)12)24(32)19-16(22(15)30)8-17(28)10(2)21(19)29/h5-9,25,27-29,31H,3-4H2,1-2H3","m_plus_h":"437.1231","m_plus_na":"459.1050","origin_reference":{"doi":"10.7164/antibiotics.46.1173","pmid":8395492,"authors":"FUJII, NOBORU; YAMASHITA, YOSHINORI; CHIBA, SHIGERU; UOSAKI, YOUICHI; SAITOH, YUTAKA; TUJI, YUKARI; NAKANO, HIROFUMI","title":"UCE6, A new antitumor antibiotic with topoisomerase I mediated DNA cleavage activity, from actinomycetes","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"7","pages":"1173-1174"},"origin_organism":{"id":36,"type":"Bacterium","genus":"Actinomyces","species":"sp.","taxon":{"id":245,"name":"Actinomyces","rank":"genus","taxon_db":"lpsn","external_id":"515038","ncbi_id":1654,"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":243,"name":"Actinomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2037},{"id":244,"name":"Actinomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2049}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1173","structure_smiles":"CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C4C=C(C=C(C4=C3O)CC(=O)CC(C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022908"}],"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":"CC(O)CC(=O)Cc1cc(O)cc2cc3C(=O)c4cc(O)c(C)c(O)c4C(=O)c3c(O)c12","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=YNAKLZFMOFNLRE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketones","Naphthacenes","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Secondary alcohols","Tetracenequinones","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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.","substituents":["Tetracenequinone","9,10-anthraquinone","1,4-anthraquinone","Hydroxyanthraquinone","1-naphthol","2-naphthol","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Beta-hydroxy ketone","Vinylogous acid","Secondary alcohol","Ketone","Polyol","Alcohol","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},{"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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"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/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/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":["hydroxyanthraquinones (CHEBI:37485)","naphthols (CHEBI:25392)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","beta-hydroxy ketone (CHEBI:55380)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)","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":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}