{"id":14131,"npaid":"NPA014131","original_name":"Sanglifehrin A","mol_formula":"C60H91N5O13","mol_weight":"1090.4100","exact_mass":"1089.6613","inchikey":"ONJZYZYZIKTIEG-CFBQITSMSA-N","smiles":"CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC/C=C/C=C(\\C)/[C@@H]3C/C=C/C=C/[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C","cluster_id":2121,"node_id":1694,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13+,25-16+,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1","m_plus_h":"1090.6686","m_plus_na":"1112.6505","origin_reference":{"doi":"10.7164/antibiotics.52.474","pmid":10480571,"authors":"Fehr, Theodor; Kallen, JOeRG; Oberer, Lukas; Sanglier, Jean-Jacques; Schilling, Wolfgang","title":"Sanglifehrins A, B, C and D, novel cyclophilin-binding compounds isolated from Streptomyces sp. A92-308110. II. Structure elucidation, stereochemistry and physico-chemical properties","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"5","pages":"474-479"},"origin_organism":{"id":2311,"type":"Bacterium","genus":"Streptomyces","species":"sp. A92-308110","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/(SICI)1521-3773(19990816)38:16<2447::AID-ANIE2447>3.0.CO;2-O","10.1002/1521-3773(20011001)40:19<3632::aid-anie3632>3.0.co;2-5","10.1021/ja020091v"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.474","structure_smiles":"CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC/C=C/C=C(\\C)/[C@@H]3C/C=C/C=C/[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001042"},{"external_db_name":"npmrd","external_db_code":"NP0001764"}],"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]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\\C=C\\C=C(/C)[C@@H]1C\\C=C\\C=C\\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC(O)=CC=C3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C","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=ONJZYZYZIKTIEG-CFBQITSMSA-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azaspirodecane derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acid hydrazides","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Delta lactams","Diazinanes","Dipeptides","Hydrocarbon derivatives","Ketones","Lactams","Lactones","Macrolactams","Macrolides and analogues","Monocarboxylic 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","Oxanes","Peptides","Phenols","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Secondary alcohols","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 cyclic peptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","alpha-amino acid ester (CHEBI:46874)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","azaspiro compound (CHEBI:35624)","phenols (CHEBI:33853)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","oxanes (CHEBI:46942)","benzenes (CHEBI:22712)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heteromonocyclic compound (CHEBI:25693)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","carbohydrazide (CHEBI:35363)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)","peptide (CHEBI:16670)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}