{"id":7143,"npaid":"NPA007143","original_name":"BE-43472B","mol_formula":"C32H24O9","mol_weight":"552.5350","exact_mass":"552.1420","inchikey":"LESRGCZNXLXQQQ-CFFSJRCFSA-N","smiles":"CC1=CC2=C(C(=O)C3=C(C=CC4=C3O[C@@]35O[C@H](C)[C@H]6[C@@](C)(O)CC(=O)C(=C(O)C7=C3C=CC=C7O)[C@]465)C2=O)C(O)=C1","cluster_id":2217,"node_id":1763,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H24O9/c1-12-9-15-21(19(34)10-12)26(37)22-14(25(15)36)7-8-17-28(22)41-32-16-5-4-6-18(33)23(16)27(38)24-20(35)11-30(3,39)29(13(2)40-32)31(17,24)32/h4-10,13,29,33-34,38-39H,11H2,1-3H3/t13-,29+,30+,31-,32+/m1/s1","m_plus_h":"553.1493","m_plus_na":"575.1312","origin_reference":{"doi":"10.1016/j.bmc.2006.08.038","pmid":16979896,"authors":"Socha, Aaron M; LaPlante, Kerry L; Rowley, David C","title":"New bisanthraquinone antibiotics and semi-synthetic derivatives with potent activity against clinical Staphylococcus aureus and Enterococcus faecium isolates","journal":"Bioorganic and Medicinal Chemistry","year":2006,"volume":"14","issue":"24","pages":"8446-8454"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":["10.1002/anie.200900058","10.1021/ja9073694","10.1002/anie.201301591"],"reassignments":[{"reference_doi":"10.1021/ja9073694","structure_smiles":"CC1=CC2=C(C(=O)C3=C(C=CC4=C3O[C@@]35O[C@H](C)[C@H]6[C@@](C)(O)CC(=O)C(=C(O)C7=C3C=CC=C7O)[C@]465)C2=O)C(O)=C1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/j.bmc.2006.08.038","structure_smiles":"C[C@H]1[C@@]2([C@](CC(=O)C3=C(C4=C(C=CC=C4O)[C@@]5([C@@]32C6=C(O5)C7=C(C=C6)C(=O)C8=CC(=CC(=C8C7=O)O)C)O1)O)(C)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ja9073694","structure_smiles":"CC1=CC2=C(C(=O)C3=C(C=CC4=C3O[C@@]35O[C@H](C)[C@H]6[C@@](C)(O)CC(=O)C(=C(O)C7=C3C=CC=C7O)[C@]465)C2=O)C(O)=C1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006567"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"C[C@@H]1O[C@]23OC4=C(C=CC5=C4C(=O)C4=C(O)C=C(C)C=C4C5=O)[C@@]22C(C(=O)C[C@@](C)(O)[C@@]12O)=C(O)C1=C3C=CC=C1O","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=XAODZFDCWSRZGY-HNPJFJHRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Coumarans","Cyclic alcohols and derivatives","Enols","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Monosaccharides","Naphthalenes","Naphthofurans","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Tertiary alcohols","Tetrahydrofurans","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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.","substituents":["9,10-anthraquinone","Anthraquinone","Naphthofuran","1-naphthol","Coumaran","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Ketal","Monosaccharide","Cyclic alcohol","Vinylogous acid","Tetrahydrofuran","Tertiary alcohol","1,2-diol","Ketone","Acetal","Oxacycle","Enol","Organoheterocyclic compound","Polyol","Carbonyl group","Organic oxygen compound","Alcohol","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"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/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"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/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/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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthofuran (CHEBI:39270)","naphthols (CHEBI:25392)","1-benzofurans (CHEBI:38830)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","ketal (CHEBI:59777)","monosaccharide (CHEBI:35381)","oxolanes (CHEBI:26912)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","ether (CHEBI:25698)","acetal (CHEBI:59769)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines","Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}