{"id":14378,"npaid":"NPA014378","original_name":"Belactosin A","mol_formula":"C17H27N3O6","mol_weight":"369.4180","exact_mass":"369.1900","inchikey":"ZSYIAUXMQLVKIL-SMFJDMQNSA-N","smiles":"CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)N[C@H]2C[C@@H]2C[C@@H](C(=O)O)NC(=O)[C@H](C)N","cluster_id":4252,"node_id":3141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H27N3O6/c1-4-7(2)12-13(26-17(12)25)15(22)19-10-5-9(10)6-11(16(23)24)20-14(21)8(3)18/h7-13H,4-6,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t7-,8-,9+,10-,11-,12-,13+/m0/s1","m_plus_h":"370.1973","m_plus_na":"392.1792","origin_reference":{"doi":"10.7164/antibiotics.53.81","pmid":10724015,"authors":"Asai, A; Hasegawa, A; Ochiai, K; Yamashita, Y; Mizukami, T","title":"Belactosin A, a novel antitumor antibiotic acting on cyclin/CDK mediated cell cycle regulation, produced by Streptomyces sp","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"1","pages":"81-83"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":["10.1039/b316142k"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.81","structure_smiles":"CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)N[C@H]2C[C@@H]2C[C@@H](C(=O)O)NC(=O)[C@H](C)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001441"},{"external_db_name":"npmrd","external_db_code":"NP0003210"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)N[C@H]1C[C@@H]1C[C@H](NC(=O)[C@H](C)N)C(O)=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=ZSYIAUXMQLVKIL-SMFJDMQNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Beta propiolactones","Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dipeptides","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Monoalkylamines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxetanes","Peptides","Primary amines","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","N-acyl-l-alpha-amino acid","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","Carbocyclic fatty acid","Dicarboxylic acid or derivatives","Fatty acyl","Beta_propiolactone","Amino acid or derivatives","Amino acid","Carboxamide group","Carboxylic acid ester","Lactone","Oxetane","Secondary carboxylic acid amide","Carboxylic acid","Oxacycle","Organoheterocyclic compound","Primary aliphatic amine","Hydrocarbon derivative","Amine","Organic oxygen compound","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organic oxide","Primary amine","Organic nitrogen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/C0000495","name":"Carbocyclic fatty acids","chemont_id":"CHEMONTID:0000495","description":"Fatty acids containing a carbocyclic ring ."},{"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/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},{"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/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/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/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","carbocyclic fatty acid (CHEBI:35744)","dicarboxylic acid (CHEBI:35692)","beta-lactone (CHEBI:49043)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","oxetanes (CHEBI:38784)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Carbocyclic fatty acids (FA0114)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}