{"id":2530,"npaid":"NPA002530","original_name":"Feglymycin","mol_formula":"C95H97N13O30","mol_weight":"1900.8820","exact_mass":"1899.6464","inchikey":"QJQKBRUTBCTBKE-UHFFFAOYSA-N","smiles":"CC(C)C(C(=O)NC(C1=CC(=CC(=C1)O)O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC(=CC(=C3)O)O)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC(C5=CC(=CC(=C5)O)O)C(=O)NC(C(C)C)C(=O)NC(C6=CC(=CC(=C6)O)O)C(=O)NC(C7=CC=C(C=C7)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C9=CC(=CC(=C9)O)O)NC(=O)C(C1=CC=C(C=C1)O)N","cluster_id":1493,"node_id":1227,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)","m_plus_h":"1900.6537","m_plus_na":"1922.6356","origin_reference":{"doi":"10.7164/antibiotics.52.374","pmid":10395273,"authors":"VÉRTESY, LÁSZLÓ; ARETZ, WERNER; KNAUF, MARTIN; MARKUS, ASTRID; VOGEL, MARTIN; WINK, JOACHIM","title":"Feglymycin, a Novel Inhibitor of the Replication of the Human Immunodeficiency Virus. Fermentation, Isolation and Structure Elucidation","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"4","pages":"374-382"},"origin_organism":{"id":1662,"type":"Bacterium","genus":"Streptomyces","species":"sp. DSM 11171","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":["10.1002/anie.200804130","10.1038/ncomms13491"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.374","structure_smiles":"CC(C)C(C(=O)NC(C1=CC(=CC(=C1)O)O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC(=CC(=C3)O)O)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC(C5=CC(=CC(=C5)O)O)C(=O)NC(C(C)C)C(=O)NC(C6=CC(=CC(=C6)O)O)C(=O)NC(C7=CC=C(C=C7)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C9=CC(=CC(=C9)O)O)NC(=O)C(C1=CC=C(C=C1)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001233"},{"external_db_name":"npmrd","external_db_code":"NP0001714"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CC(C)C(NC(=O)C(NC(=O)C(N)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(O)=O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=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=QJQKBRUTBCTBKE-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acyl homoserines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aralkylamines","Aspartic acid and derivatives","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenylacetamides","Phenylalanine and derivatives","Polypeptides","Primary amines","Resorcinols","Secondary carboxylic acid amides","Valine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Alpha peptide","Phenylalanine or derivatives","Aspartic acid or derivatives","Acyl-homoserine","N-acyl-alpha amino acid or derivatives","Valine or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid amide","Phenylacetamide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Amphetamine or derivatives","Resorcinol","1-hydroxy-2-unsubstituted benzenoid","Phenol","Aralkylamine","1-hydroxy-4-unsubstituted benzenoid","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Fatty amide","N-acyl-amine","Fatty acyl","Benzenoid","Secondary carboxylic acid amide","Amino acid","Amino acid or derivatives","Carboxamide group","Carboxylic acid derivative","Carboxylic acid","Primary amine","Organic oxygen compound","Organic oxide","Carbonyl group","Organic nitrogen compound","Primary aliphatic amine","Organonitrogen compound","Organooxygen compound","Amine","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004317","name":"Aspartic acid and derivatives","chemont_id":"CHEMONTID:0004317","description":"Compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003188","name":"Acyl homoserines","chemont_id":"CHEMONTID:0003188","description":"N-acylated homoserine derivatives."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/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/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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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/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":["peptide (CHEBI:16670)","phenylalanine derivative (CHEBI:25985)","aspartic acid derivative (CHEBI:22661)","valine derivative (CHEBI:27267)","N-acylhomoserine (CHEBI:55414)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","acetamides (CHEBI:22160)","resorcinols (CHEBI:33572)","phenols (CHEBI:33853)","aralkylamine (CHEBI:18000)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","carboxylic acid (CHEBI:33575)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","benzenediols (CHEBI:33570)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polymer (CHEBI:60027)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}