{"id":17794,"npaid":"NPA017794","original_name":"Pyramidamycin C","mol_formula":"C8H10N2O3","mol_weight":"182.1790","exact_mass":"182.0691","inchikey":"ADSMKVUNHDDYBH-UHFFFAOYSA-N","smiles":"COC1=C(C(=C(C=C1)C(=O)N)O)N","cluster_id":3243,"node_id":61,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H10N2O3/c1-13-5-3-2-4(8(10)12)7(11)6(5)9/h2-3,11H,9H2,1H3,(H2,10,12)","m_plus_h":"183.0764","m_plus_na":"205.0583","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":"COC1=C(C(=C(C=C1)C(=O)N)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011163"}],"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(N)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=ADSMKVUNHDDYBH-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","Alkyl aryl ethers","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminobenzamides","Aminobenzoic acids and derivatives","Aminophenols","Aminophenyl ethers","Aminosalicylic acids and derivatives","Aniline and substituted anilines","Anisoles","Benzamides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Methoxyanilines","Methoxybenzenes","Methoxyphenols","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 amines","Primary carboxylic acid amides","Salicylamides","Salicylic acid and derivatives","Vinylogous acids","o-Aminophenols"],"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 aminosalicylic acids and derivatives. These are salicylic acids or derivatives carrying an amino group on the benzene ring.","substituents":["Aminosalicylic acid or derivatives","Aminobenzamide","Aminobenzoic acid or derivatives","Methoxyphenol","Salicylamide","Aminophenyl ether","Benzamide","Methoxyaniline","Phenoxy compound","O-aminophenol","Aminophenol","Anisole","Benzoyl","Phenol ether","Aniline or substituted anilines","Methoxybenzene","Phenol","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Vinylogous acid","Amino acid or derivatives","Primary carboxylic acid amide","Carboxamide group","Ether","Carboxylic acid derivative","Organic oxygen compound","Primary amine","Organonitrogen compound","Organic oxide","Organooxygen compound","Amine","Organic nitrogen compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003008","name":"Aminosalicylic acids and derivatives","chemont_id":"CHEMONTID:0003008","description":"Salicylic acids or derivatives carrying an amino group on the benzene ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001917","name":"Aminobenzamides","chemont_id":"CHEMONTID:0001917","description":"Organic compounds containing a benzamide moiety with an amine group attached to the benzene ring."},{"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/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/C0004670","name":"Aminophenyl ethers","chemont_id":"CHEMONTID:0004670","description":"Aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring."},{"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/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/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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004654","name":"o-Aminophenols","chemont_id":"CHEMONTID:0004654","description":"Phenols that are substituted with an amine group at the 2-position of the benzene ring."},{"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/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/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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzamides (CHEBI:22702)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","salicylamides (CHEBI:53443)","aromatic ether (CHEBI:35618)","substituted aniline (CHEBI:48975)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxamide (CHEBI:37622)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary amine (CHEBI:32877)","aromatic amine (CHEBI:33860)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","anilines (CHEBI:22562)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}