{"id":21624,"npaid":"NPA021624","original_name":"Naphthacemycin A11","mol_formula":"C30H25ClO8","mol_weight":"548.9750","exact_mass":"548.1238","inchikey":"GBLRWZSSBFOWTF-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1C2=CC(=CC3=C2C(=O)C4=C(C3=O)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)OC)OC)Cl)OC","cluster_id":3349,"node_id":2533,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","m_plus_h":"549.1311","m_plus_na":"571.1130","origin_reference":{"doi":"10.1038/ja.2017.29","pmid":28293036,"authors":"Fukumoto, Atsushi; Kim, Yong-Pil; Iwatsuki, Masato; Hirose, Tomoyasu; Sunazuka, Toshiaki; Hanaki, Hideaki; Omura, Satoshi; Shiomi, Kazuro","title":"Naphthacemycins, novel circumventors of β-lactam resistance in MRSA, produced by Streptomyces sp. KB-3346-5. II. Structure elucidation","journal":"Journal of Antibiotics","year":2017,"volume":"70","issue":"5","pages":"568-573"},"origin_organism":{"id":6752,"type":"Bacterium","genus":"Streptomyces","species":"sp. KB-3346-5","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":"10.1038/ja.2017.29","structure_smiles":"CC1=CC(=C(C(=C1C2=CC(=CC3=C2C(=O)C4=C(C3=O)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)OC)OC)Cl)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016340"}],"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":"COC1=CC2=C(C(=O)C3=C(C2=O)C(C)(C)C2=CC(O)=CC(O)=C2C3=O)C(=C1)C1=C(OC)C(Cl)=C(OC)C=C1C","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=GBLRWZSSBFOWTF-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","Alkyl aryl ethers","Anisoles","Anthracenes","Anthraquinones","Aryl chlorides","Aryl halides","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Chlorobenzenes","Cyclic ketones","Dimethoxybenzenes","Ethers","Halobenzenes","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Naphthacenes","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Quinones","Tetracenequinones","Toluenes","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. 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They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional 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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":["anthraquinone (CHEBI:22580)","dimethoxybenzene (CHEBI:51681)","naphthalenes (CHEBI:25477)","benzenes (CHEBI:22712)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","quinone (CHEBI:36141)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","toluenes (CHEBI:27024)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetracenes (CHEBI:51270)","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)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organohalogen compound (CHEBI:36684)","ether (CHEBI:25698)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fasamycins and derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}