{"id":1737,"npaid":"NPA001737","original_name":"4-O,3'-O-didemethyl mutactimycin","mol_formula":"C26H28O11","mol_weight":"516.4990","exact_mass":"516.1632","inchikey":"KFOKBTLLYXTWHL-OJPOHHCHSA-N","smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC(=C5O)C)O)(C)O)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3/t9-,12-,18-,23+,24+,25-,26+/m0/s1","m_plus_h":"517.1705","m_plus_na":"539.1524","origin_reference":{"doi":"10.7164/antibiotics.51.693","pmid":9766460,"authors":"Speitling, Michael; Nattewan, Poonwan; Yazawa, Katsukiyo; Mikami, Yuzuru; Gruen-Wollny, Iris; Ritzau, Michael; Laatsch, Hartmut; Graefe, Udo","title":"Demethyl mutactimycins, new anthracycline antibiotics from Nocardia and Streptomyces strains","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"8","pages":"693-698"},"origin_organism":{"id":1241,"type":"Bacterium","genus":"Streptomyces","species":"sp. GW 60/1571","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.51.693","structure_smiles":"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC(=C5O)C)O)(C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023836"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002106","name":"Anthracyclines","chemont_id":"CHEMONTID:0002106","description":"Polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage."},"smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC(C)=C2O)C4=O)[C@H](O)[C@H](O)[C@H]1O","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=KFOKBTLLYXTWHL-OJPOHHCHSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aldehydes","Anthracenes","Anthracyclines","Anthraquinones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Ketones","Monosaccharides","Naphthacenes","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Tertiary alcohols","Tetracenequinones","Tetralins","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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.","substituents":["Anthracycline","Anthracyclinone-skeleton","Tetracenequinone","9,10-anthraquinone","1,4-anthraquinone","Anthracene","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Tetralin","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","Benzenoid","Oxane","Monosaccharide","Tertiary alcohol","Vinylogous acid","Secondary alcohol","Ketone","Polyol","Oxacycle","Organoheterocyclic compound","Acetal","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Alcohol","Aldehyde","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002106","name":"Anthracyclines","chemont_id":"CHEMONTID:0002106","description":"Polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional 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":["quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","anthraquinone (CHEBI:22580)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","anthracycline (CHEBI:48120)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Anthracyclinones (PK1305)"]},"npclassifier":{"isglycoside":true,"class_results":["Anthracyclines","Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}