{"id":8484,"npaid":"NPA008484","original_name":"Propeptin","mol_formula":"C113H142N26O27","mol_weight":"2296.5340","exact_mass":"2295.0538","inchikey":"VIRBPQIAVNKZST-UHFFFAOYSA-N","smiles":"CCC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC=N3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C5CC(=O)NCC(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)CCCNC(=N)N)CC7=CC=C(C=C7)O)CC(=O)O)CC8=CNC9=CC=CC=C98)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O","cluster_id":1167,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117)","m_plus_h":"2296.0611","m_plus_na":"2318.0430","origin_reference":{"doi":"10.7164/antibiotics.55.296","pmid":12014445,"authors":"ESUMI, YASUAKI; SUZUKI, YOSHIKATSU; ITOH, YUMIKO; URAMOTO, MASAKAZU; KIMURA, KEN-ICHI; GOTO, MASAAKI; YOSHIHAMA, MAKOTO; ICHIKAWA, TERUO","title":"Propeptin, a New Inhibitor of Prolyl Endopeptidase Produced by Microbispora. II. Determination of Chemical Structure","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"3","pages":"296-300"},"origin_organism":{"id":2076,"type":"Bacterium","genus":"Microbispora","species":"sp.","taxon":{"id":208,"name":"Microbispora","rank":"genus","taxon_db":"lpsn","external_id":"516081","ncbi_id":2005,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.296","structure_smiles":"CCC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC=N3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C5CC(=O)NCC(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)CCCNC(=N)N)CC7=CC=C(C=C7)O)CC(=O)O)CC8=CNC9=CC=CC=C98)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004168"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CC(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(O)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(C)O)C(=O)NC(CO)C(=O)N1CCCC1C(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=VIRBPQIAVNKZST-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Guanidines","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Imidazoles","Imidazolyl carboxylic acids and derivatives","Imines","Indoles","Indoles and derivatives","Isoleucine and derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Macrolactams","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoids and polyketides","Polypeptides","Primary alcohols","Proline and derivatives","Pyrroles","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Substituted imidazoles","Substituted pyrroles","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Cyclic alpha peptide","Phenylalanine or derivatives","Histidine or derivatives","Leucine or derivatives","Isoleucine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Proline or derivatives","Macrolactam","Alpha-amino acid amide","Amphetamine or derivatives","3-alkylindole","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Indole","Indole or derivatives","Imidazolyl carboxylic acid derivative","Pyrrolidine carboxylic acid or derivatives","N-acylpyrrolidine","Pyrrolidine carboxylic acid","Phenol","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Fatty amide","Fatty acyl","N-acyl-amine","Benzenoid","Substituted pyrrole","Pyrrolidine","Tertiary carboxylic acid amide","Pyrrole","Azole","Heteroaromatic compound","Imidazole","Secondary alcohol","Secondary carboxylic acid amide","Lactam","Guanidine","Carboxamide group","Carboximidamide","Organoheterocyclic compound","Azacycle","Carboxylic acid derivative","Carboxylic acid","Organonitrogen compound","Hydrocarbon derivative","Organic nitrogen compound","Organic oxygen compound","Carbonyl group","Alcohol","Organooxygen compound","Imine","Primary alcohol","Organopnictogen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0004311","name":"Histidine and derivatives","chemont_id":"CHEMONTID:0004311","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine 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/C0004322","name":"Proline and derivatives","chemont_id":"CHEMONTID:0004322","description":"Compounds containing proline or a derivative thereof resulting from reaction of proline 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/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/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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002416","name":"Pyrrolidine carboxylic acids","chemont_id":"CHEMONTID:0002416","description":"Compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001227","name":"Imidazolyl carboxylic acids and derivatives","chemont_id":"CHEMONTID:0001227","description":"Organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/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/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/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/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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","phenylalanine derivative (CHEBI:25985)","histidine derivative (CHEBI:24599)","isoleucine derivative (CHEBI:24899)","leucine derivative (CHEBI:47003)","proline derivative (CHEBI:26273)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","indoles (CHEBI:24828)","carboxylic acid (CHEBI:33575)","pyrrolidinecarboxylic acid (CHEBI:46767)","imidazolyl carboxylic acid (CHEBI:38307)","N-acylpyrrolidine (CHEBI:46766)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","pyrroles (CHEBI:26455)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","secondary alcohol (CHEBI:35681)","guanidines (CHEBI:24436)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","imine (CHEBI:24783)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","azole (CHEBI:68452)","imidazoles (CHEBI:24780)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}