{"id":19088,"npaid":"NPA019088","original_name":"Bagremycin A","mol_formula":"C15H13NO3","mol_weight":"255.2730","exact_mass":"255.0895","inchikey":"RWDKQKLCXJVELF-UHFFFAOYSA-N","smiles":"C=CC1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)O)N","cluster_id":1847,"node_id":1491,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H13NO3/c1-2-10-3-6-12(7-4-10)19-15(18)11-5-8-14(17)13(16)9-11/h2-9,17H,1,16H2","m_plus_h":"256.0968","m_plus_na":"278.0787","origin_reference":{"doi":"10.7164/antibiotics.54.730","pmid":11714229,"authors":"Bertasso; Holzenkaempfer; Zeeck; Dall'Antonia; Fiedler","title":"Bagremycin A and B, novel antibiotics from Streptomyces sp. Tue 4128","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"9","pages":"730-736"},"origin_organism":{"id":2028,"type":"Bacterium","genus":"Streptomyces","species":"sp. Tue 4128","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.54.730","structure_smiles":"C=CC1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000889"},{"external_db_name":"npmrd","external_db_code":"NP0003937"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"smiles":"NC1=C(O)C=CC(=C1)C(=O)OC1=CC=C(C=C)C=C1","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=RWDKQKLCXJVELF-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminobenzoic acids and derivatives","Aminophenols","Aniline and substituted anilines","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Depsides and depsidones","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol esters","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Primary amines","Styrenes","o-Aminophenols","p-Hydroxybenzoic acid esters"],"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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).","substituents":["Depside backbone","P-hydroxybenzoic acid ester","Aminobenzoic acid or derivatives","Benzoate ester","Phenol ester","Benzoic acid or derivatives","Phenoxy compound","O-aminophenol","Aniline or substituted anilines","Styrene","Aminophenol","Benzoyl","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Amino acid or derivatives","Carboxylic acid ester","Carboxylic acid derivative","Organic oxygen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Amine","Primary amine","Hydrocarbon derivative","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004701","name":"p-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004701","description":"Benzoic acid esters where the benzene ring is para-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002319","name":"Phenol esters","chemont_id":"CHEMONTID:0002319","description":"Aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000281","name":"Aminobenzoic acids and derivatives","chemont_id":"CHEMONTID:0000281","description":"Benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety."},{"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/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"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/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/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","substituted aniline (CHEBI:48975)","styrenes (CHEBI:26799)","carbonyl compound (CHEBI:36586)","anilines (CHEBI:22562)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","primary amine (CHEBI:32877)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Depsides and depsidones (PK1308)"]},"npclassifier":{"isglycoside":false,"class_results":["Bagremycins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenolic acids (C6-C1)"]}}