{"id":3964,"npaid":"NPA003964","original_name":"Sanglifehrin D","mol_formula":"C61H91N5O12","mol_weight":"1086.4220","exact_mass":"1085.6664","inchikey":"RYRBOTOSXJJGLX-YYUPCZRHSA-N","smiles":"CC[C@H]1C[C@@H]([C@@]2(C(=C[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]4[C@@H](CC[C@@](O4)(C)OC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N5)C(=O)O3)CC6=CC(=CC=C6)O)C(C)C)C)O)O)C)C)NC1=O)C","cluster_id":2121,"node_id":1694,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C61H91N5O12/c1-12-44-32-41(8)61(64-55(44)70)40(7)31-39(6)52(77-61)35-50(69)37(4)21-15-13-16-22-38(5)51-27-18-14-17-26-49(68)42(9)54-46(28-29-60(10,75-11)78-54)56(71)63-53(36(2)3)57(72)62-48(34-43-23-19-24-45(67)33-43)58(73)66-30-20-25-47(65-66)59(74)76-51/h13-14,16-19,22-24,26,31,33,36-37,39,41-42,44,46-54,65,67-69H,12,15,20-21,25,27-30,32,34-35H2,1-11H3,(H,62,72)(H,63,71)(H,64,70)/b16-13+,18-14+,26-17+,38-22+/t37-,39+,41-,42-,44-,46+,47-,48-,49-,50-,51-,52-,53-,54+,60-,61-/m0/s1","m_plus_h":"1086.6737","m_plus_na":"1108.6556","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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.474","structure_smiles":"CC[C@H]1C[C@@H]([C@@]2(C(=C[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]4[C@@H](CC[C@@](O4)(C)OC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N5)C(=O)O3)CC6=CC(=CC=C6)O)C(C)C)C)O)O)C)C)NC1=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001770"}],"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]3O[C@@](C)(CC[C@H]3C(=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)OC)[C@H](C)C=C2C","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=RYRBOTOSXJJGLX-YYUPCZRHSA-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","Acetals","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","Ethers","Hydrocarbon derivatives","Ketals","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","Pyrans","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. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Alpha-dipeptide","Cyclic alpha peptide","Alpha-amino acid ester","Macrolactam","Macrolide","Alpha-amino acid or derivatives","Azaspirodecane","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Ketal","Delta-lactam","Phenol","Piperidinone","Monocyclic benzene moiety","1,2-diazinane","Oxane","Piperidine","Benzenoid","Pyran","Carboxamide group","Carboxylic acid hydrazide","Lactam","Lactone","Carboxylic acid ester","Secondary alcohol","Secondary carboxylic acid amide","Acetal","Oxacycle","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Alcohol","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organopnictogen compound","Organic nitrogen compound","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"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/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},{"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000130","name":"Azaspirodecane derivatives","chemont_id":"CHEMONTID:0000130","description":"Organic compounds containing a spirodecane moiety with at least one nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/C0001165","name":"Carboxylic acid hydrazides","chemont_id":"CHEMONTID:0001165","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues 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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","azamacrocycle (CHEBI:52898)","alpha-amino acid ester (CHEBI:46874)","macrolide (CHEBI:25106)","azaspiro compound (CHEBI:35624)","delta-lactam (CHEBI:77727)","piperidones (CHEBI:48589)","ketal (CHEBI:59777)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heteromonocyclic compound (CHEBI:25693)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","carbohydrazide (CHEBI:35363)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","peptide (CHEBI:16670)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","lactam (CHEBI:24995)","piperidines (CHEBI:26151)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","acetal (CHEBI:59769)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","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":true,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}