{"id":27597,"npaid":"NPA027597","original_name":"Brintonamide C","mol_formula":"C50H73N7O10","mol_weight":"932.1730","exact_mass":"931.5419","inchikey":"YUUZXYIURFEAIK-WJUYPRDGSA-N","smiles":"CC[C@H](C)[C@@H](OC(=O)[C@H](CC1=CC=CC=C1)N(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC","cluster_id":613,"node_id":546,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60)/t33-,34-,37-,38-,39-,40+,41-,43+/m0/s1","m_plus_h":"932.5492","m_plus_na":"954.5311","origin_reference":{"doi":"10.1021/acs.jmedchem.8b00885","pmid":30015488,"authors":"Al-Awadhi FH; Gao B; Rezaei MA; Kwan JC; Li C; Ye T; Paul VJ; Luesch H","title":"Discovery, Synthesis, Pharmacological Profiling, and Biological Characterization of Brintonamides A-E, Novel Dual Protease and GPCR Modulators from a Marine Cyanobacterium.","journal":"Journal of Medicinal Chemistry","year":2018,"volume":"61","issue":"14","pages":"6364-6378"},"origin_organism":{"id":9569,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jmedchem.8b00885","structure_smiles":"CC[C@H](C)[C@@H](OC(=O)[C@H](CC1=CC=CC=C1)N(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018431"}],"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":"CCC(C)C(OC(=O)C(CC1=CC=CC=C1)N(C)C)C(=O)N1CCCC1C(=O)NCC(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)OC","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=YUUZXYIURFEAIK-UHFFFAOYSA-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":["Alanine and derivatives","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aralkylamines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","Methyl esters","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Proline and derivatives","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary carboxylic acid amides","Tertiary amines","Tertiary carboxylic acid amides","Trialkylamines"],"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 peptides. These are 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.","substituents":["Alpha peptide","Phenylalanine or derivatives","Leucine or derivatives","Proline or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid ester","Alpha-amino acid amide","Alanine or derivatives","Amphetamine or derivatives","Alpha-amino acid or derivatives","Pyrrolidine-2-carboxamide","Pyrrolidine carboxylic acid or derivatives","Pyrrolidine carboxylic acid","N-acylpyrrolidine","Aralkylamine","Fatty acid ester","Fatty acyl","Benzenoid","N-acyl-amine","Monosaccharide","Fatty amide","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Methyl ester","Tertiary carboxylic acid amide","Pyrrolidine","Tertiary aliphatic amine","Tertiary amine","Secondary carboxylic acid amide","Carboxylic acid ester","Carboxamide group","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/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/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","leucine derivative (CHEBI:47003)","proline derivative (CHEBI:26273)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","pyrrolidinecarboxamide (CHEBI:46770)","carboxylic acid (CHEBI:33575)","pyrrolidinecarboxylic acid (CHEBI:46767)","N-acylpyrrolidine (CHEBI:46766)","fatty acid ester (CHEBI:35748)","aralkylamine (CHEBI:18000)","fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","tertiary amino compound (CHEBI:50996)","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)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amide (CHEBI:32988)","tertiary amine (CHEBI:32876)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsipeptides","Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}