{"id":7219,"npaid":"NPA007219","original_name":"Pyramidamycin D","mol_formula":"C10H12N2O4","mol_weight":"224.2160","exact_mass":"224.0797","inchikey":"LQSKCSIAFZODHC-UHFFFAOYSA-N","smiles":"CC(=O)NC1=C(C=CC(=C1O)C(=O)N)OC","cluster_id":3243,"node_id":61,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H12N2O4/c1-5(13)12-8-7(16-2)4-3-6(9(8)14)10(11)15/h3-4,14H,1-2H3,(H2,11,15)(H,12,13)","m_plus_h":"225.0870","m_plus_na":"247.0689","origin_reference":{"doi":"10.1038/ja.2012.81","pmid":23047245,"authors":"Shaaban, Khaled A.; Shepherd, Micah D.; Ahmed, Tamer A; Nybo, S Eric; Leggas, Markos; Rohr, Jürgen","title":"Pyramidamycins A-D and 3-hydroxyquinoline-2-carboxamide; Cytotoxic benzamides from Streptomyces sp. DGC1","journal":"Journal of Antibiotics","year":2012,"volume":"65","issue":"12","pages":"615-622"},"origin_organism":{"id":70,"type":"Bacterium","genus":"Streptomyces","species":"sp. DGC1","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.2012.81","structure_smiles":"CC(=O)NC1=C(C=CC(=C1O)C(=O)N)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011164"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=C(NC(C)=O)C(O)=C(C=C1)C(N)=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=LQSKCSIAFZODHC-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetamides","Acetanilides","Acylaminobenzoic acid and derivatives","Alkyl aryl ethers","Anilides","Aniline and substituted anilines","Anisoles","Benzamides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Methoxyanilines","Methoxybenzenes","Methoxyphenols","N-acetylarylamines","N-arylamides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenoxy compounds","Primary carboxylic acid amides","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.","substituents":["Acylaminobenzoic acid or derivatives","Acetanilide","Methoxyphenol","Salicylamide","Salicylic acid or derivatives","Benzamide","N-acetylarylamine","Anilide","Methoxyaniline","Anisole","Phenoxy compound","Benzoyl","Phenol ether","N-arylamide","Methoxybenzene","Alkyl aryl ether","Phenol","1-hydroxy-4-unsubstituted benzenoid","Acetamide","Vinylogous acid","Primary carboxylic acid amide","Secondary carboxylic acid amide","Carboxamide group","Ether","Carboxylic acid derivative","Organic oxide","Organonitrogen compound","Carbonyl group","Organooxygen compound","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004361","name":"Acylaminobenzoic acid and derivatives","chemont_id":"CHEMONTID:0004361","description":"Derivatives of amino benzoic acid derivatives where the amine group is N-acylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001846","name":"Acetanilides","chemont_id":"CHEMONTID:0001846","description":"Organic compounds containing an acetamide group conjugated to a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003999","name":"Methoxyanilines","chemont_id":"CHEMONTID:0003999","description":"Organic compound containing an aniline group substituted at one or more positions by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004506","name":"N-acetylarylamines","chemont_id":"CHEMONTID:0004506","description":"Acetamides where one or more amide hydrogens is substituted by an aryl 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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy 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/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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anilide (CHEBI:13248)","salicylamides (CHEBI:53443)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzamides (CHEBI:22702)","substituted aniline (CHEBI:48975)","N-acetylarylamine (CHEBI:13790)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","acetamides (CHEBI:22160)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","anilines (CHEBI:22562)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","aromatic amide (CHEBI:62733)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthranillic acid derivatives"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}