{"id":21217,"npaid":"NPA021217","original_name":"Thiopeptin B","mol_formula":"C72H84N18O18S6","mol_weight":"1681.9740","exact_mass":"1680.4535","inchikey":"IJQDLXUGOSXXAL-DVRIZHICSA-N","smiles":"CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=S)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C)C","cluster_id":4738,"node_id":3439,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+","m_plus_h":"1681.4608","m_plus_na":"1703.4427","origin_reference":{"doi":"10.7164/antibiotics.23.113","pmid":5453305,"authors":"Miyairi N; Miyoshi T; Aoki H; Kosaka M; Ikushima H","title":"Studies on thiopeptin antibiotics. I. Characteristics of thiopeptin B.","journal":"Journal of Antibiotics","year":1970,"volume":"23","issue":"3","pages":"113-119"},"origin_organism":{"id":6436,"type":"Bacterium","genus":"Streptomyces","species":"tateyamaensis ATCC 21353","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.23.113","structure_smiles":"CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=S)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001474"},{"external_db_name":"npmrd","external_db_code":"NP0021632"}],"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":"[H]\\C(C)=C1/N=C(O)C(N=C(O)C2=CSC(=N2)C23CCC(=NC2C2=CSC(=N2)C(N=C(S)C2=CSC(=N2)C(N=C(O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)CC)C(O)=NC(C)C(O)=NC(=C)C(O)=NC(C)C(O)=N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(O)=NC(=C)C(O)=NC(=C)C(O)=O)C(C)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=IJQDLXUGOSXXAL-DVRIZHICSA-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":["2,4-disubstituted thiazoles","Alcohols and polyols","Alkylthiols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Aromatic alcohols","Azacyclic compounds","Azoles","Azolines","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic imidothioic acids","Cyclic peptides","Dialkylamines","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Imidothioesters","Imidothioic acids","Imidothioic acids and derivatives","Imidothiolactones","Imines","Ketimines","Lactones","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Peptides","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Secondary alcohols","Secondary amines","Tertiary alcohols","Tetrahydropyridines","Thiazoles","Thiazolines","Thiols"],"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":["Cyclic alpha peptide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid or derivatives","Pyridine carboxylic acid","Aralkylamine","Tetrahydropyridine","2,4-disubstituted 1,3-thiazole","Imidothiolactone","Pyridine","Dicarboxylic acid or derivatives","Heteroaromatic compound","Cyclic imidothioic acid","Cyclic carboximidic acid","Meta-thiazoline","Thiazole","Tertiary alcohol","Azole","Amino acid","Secondary alcohol","Lactone","Ketimine","Carboxylic acid ester","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Secondary amine","Polyol","Secondary aliphatic amine","Carboxylic acid","Carboximidic acid derivative","Carboximidic acid","Alkylthiol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Amine","Alcohol","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/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/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},{"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/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"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/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003884","name":"Cyclic imidothioic acids","chemont_id":"CHEMONTID:0003884","description":"Organic compounds containing the imidothioic acid group as part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/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/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/C0001212","name":"Alkylthiols","chemont_id":"CHEMONTID:0001212","description":"Organic compounds containing the thiol functional group linked to an alkyl chain."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","pyridines (CHEBI:26421)","aromatic carboxylic acid (CHEBI:33859)","tetrahydropyridine (CHEBI:26921)","aralkylamine (CHEBI:18000)","thiazoles (CHEBI:48901)","heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","cyclic compound (CHEBI:33595)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ketimine (CHEBI:33272)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","alkanethiol (CHEBI:47908)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","pyridinemonocarboxylic acid (CHEBI:26420)","dihydropyridine (CHEBI:50075)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","imine (CHEBI:24783)","secondary amine (CHEBI:32863)","thiol (CHEBI:29256)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}