{"id":17720,"npaid":"NPA017720","original_name":"Cyclosporin A","mol_formula":"C62H111N11O12","mol_weight":"1202.6350","exact_mass":"1201.8414","inchikey":"PMATZTZNYRCHOR-CGLBZJNRSA-N","smiles":"CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C","cluster_id":1714,"node_id":96,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1","m_plus_h":"1202.8487","m_plus_na":"1224.8306","origin_reference":{"doi":"10.1002/hlca.19760590412","pmid":950308,"authors":"Rüegger, A; Kuhn, M; Lichti, H; Loosli, H R; Huguenin, R; Quiquerez, C; von Wartburg, A","title":"Cyclosporin A, a Peptide Metabolite from Trichoderma polysporum (Link ex Pers.) Rifai, with a remarkable immunosuppressive activity","journal":"Helvetica Chimica Acta","year":1976,"volume":"59","issue":"4","pages":"1075-1092"},"origin_organism":{"id":1247,"type":"Fungus","genus":"Trichoderma","species":"polysporum","taxon":{"id":912,"name":"Trichoderma","rank":"genus","taxon_db":"mycobank","external_id":"10282","ncbi_id":5543,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.19760590412","structure_smiles":"CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000334"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125353%cyclosporin A CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000531481%Cyclosporin A%3!CCMSLIB00000078176%Cyclosporine (Neoral)%1!CCMSLIB00000078177%Cyclosporine (Neoral)%1!CCMSLIB00000085221%MLS001333756-01!%1!CCMSLIB00000085222%MLS001333756-01!%1!CCMSLIB00000577582%Cyclosporin-A;_Ramihyphin_A;_S-7481-F1_24955_dereplictor_pv_7.86101e-24%3!CCMSLIB00004691024%CYCLOSPORINE%3!CCMSLIB00004691025%CYCLOSPORINE%3!CCMSLIB00004721767%CYCLOSPORINE%3!CCMSLIB00004721768%CYCLOSPORINE%3!CCMSLIB00004721769%CYCLOSPORINE%3!CCMSLIB00004721770%CYCLOSPORINE%3!CCMSLIB00004721771%CYCLOSPORINE%3!CCMSLIB00004721772%CYCLOSPORINE%3!CCMSLIB00004721773%CYCLOSPORINE%3!CCMSLIB00004721774%CYCLOSPORINE%3!CCMSLIB00004721775%CYCLOSPORINE%3!CCMSLIB00004721776%CYCLOSPORINE%3!CCMSLIB00004721777%CYCLOSPORINE%3!CCMSLIB00004721778%CYCLOSPORINE%3!CCMSLIB00004721779%CYCLOSPORINE%3!CCMSLIB00004721780%CYCLOSPORINE%3!CCMSLIB00004721781%CYCLOSPORINE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718021%Cyclosporin A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109865%cyclosporine CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109866%cyclosporine CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109867%cyclosporine CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109868%cyclosporine CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114025%cyclosporin A CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114026%cyclosporin A CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114027%cyclosporin A CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010114028%cyclosporin A CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010121205%cyclosporine CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010121206%cyclosporine CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010121207%cyclosporine CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010121208%cyclosporine CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125350%cyclosporin A CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125351%cyclosporin A CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010125352%cyclosporin A CollisionEnergy:205060%3"},{"external_db_name":"npmrd","external_db_code":"NP0023609"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","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=PMATZTZNYRCHOR-CGLBZJNRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001939","name":"Peptoid-peptide hybrids","chemont_id":"CHEMONTID:0001939","description":"Compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclosporins","Hydrocarbon derivatives","Lactams","Macrolactams","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Peptidomimetics","Peptoid-peptide hybrids","Phenylpropanoids and polyketides","Secondary alcohols","Secondary carboxylic acid amides","Tertiary 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 cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.","substituents":["Cyclosporin-backbone","Alpha-oligopeptide","Macrolactam","Alpha-amino acid or derivatives","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Secondary alcohol","Secondary carboxylic acid amide","Carboxylic acid derivative","Azacycle","Organoheterocyclic compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Alcohol","Organic oxygen compound","Carbonyl group","Organooxygen compound","Organic nitrogen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001601","name":"Cyclosporins","chemont_id":"CHEMONTID:0001601","description":"Cyclic depsipeptides containing the cyclosporin backbone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:4031","annotations":["homodetic cyclic peptide"]}],"predicted_chebi_terms":["oligopeptide (CHEBI:25676)","azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","homodetic cyclic peptide (CHEBI:24613)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}