{"id":20748,"npaid":"NPA020748","original_name":"Ankinomycin","mol_formula":"C33H35NO9","mol_weight":"589.6410","exact_mass":"589.2312","inchikey":"AQBUFJBHZGRZRV-OSCCGULGSA-N","smiles":"C[C@H]1[C@@H](O1)[C@H]2[C@@](O2)(C)C3=CC(=O)C4=C(C=C5C(=C4O3)C(=O)C6=C(C5=O)C=CC(=C6O)[C@@H]7C[C@@]([C@H]([C@@H](O7)C)O)(C)N(C)C)C","cluster_id":1368,"node_id":1150,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H35NO9/c1-13-10-18-24(29-22(13)19(35)11-21(42-29)33(5)31(43-33)28-14(2)41-28)27(38)23-17(25(18)36)9-8-16(26(23)37)20-12-32(4,34(6)7)30(39)15(3)40-20/h8-11,14-15,20,28,30-31,37,39H,12H2,1-7H3/t14-,15-,20-,28+,30-,31-,32+,33+/m0/s1","m_plus_h":"590.2385","m_plus_na":"612.2204","origin_reference":{"doi":"10.7164/antibiotics.42.149","pmid":2590276,"authors":"Sato Y; Watabe H; Nakazawa T; Shomura T; Yamamoto H; Sezaki M; Kondo S","title":"ANKINOMYCIN, A POTENT ANTITUMOR ANTIBIOTIC","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"1","pages":"149-152"},"origin_organism":{"id":5995,"type":"Bacterium","genus":"Streptomyces","species":"sp. SF2587 (FERM-P 9831)","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.42.149","structure_smiles":"C[C@H]1[C@@H](O1)[C@H]2[C@@](O2)(C)C3=CC(=O)C4=C(C=C5C(=C4O3)C(=O)C6=C(C5=O)C=CC(=C6O)[C@@H]7C[C@@]([C@H]([C@@H](O7)C)O)(C)N(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014101"}],"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":"[H][C@@]1(C)O[C@@]1([H])[C@]1([H])O[C@]1(C)C1=CC(=O)C2=C(O1)C1=C(C=C2C)C(=O)C2=C(C(O)=C(C=C2)[C@]2([H])C[C@@](C)(N(C)C)[C@@]([H])(O)[C@]([H])(C)O2)C1=O","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=AQBUFJBHZGRZRV-OSCCGULGSA-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-aminoalcohols","1-benzopyrans","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Amines","Anthracenes","Anthraquinones","Aralkylamines","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Dialkyl ethers","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary amines","Trialkylamines","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. 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Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},{"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/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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":[],"predicted_chebi_terms":["benzochromenone (CHEBI:64986)","chromones (CHEBI:23238)","aromatic ketone (CHEBI:76224)","pyranone (CHEBI:37963)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","tertiary amine (CHEBI:32876)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}