{"id":18300,"npaid":"NPA018300","original_name":"Guadinomine A","mol_formula":"C20H38N8O8","mol_weight":"518.5720","exact_mass":"518.2813","inchikey":"KTOQSCPKEQMTEY-QIVTVABBSA-N","smiles":"C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C(C(CCC(C(C(C1CN(C(=N1)N)C(=O)N)O)O)O)N)N","cluster_id":1215,"node_id":1033,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/t8-,9?,10?,11?,12?,13-,14?,15?/m0/s1","m_plus_h":"519.2886","m_plus_na":"541.2705","origin_reference":{"doi":"10.1038/ja.2008.33","pmid":18503202,"authors":"Iwatsuki, Masato; Uchida, Ryuji; Yoshijima, Hitomi; Ui, Hideaki; Shiomi, Kazuro; Kim, Yong-Pil; Hirose, Tomoyasu; Sunazuka, Toshiaki; Abe, Akio; Tomoda, Hiroshi; Ōmura, Satoshi","title":"Guadinomines, Type III Secretion System Inhibitors, Produced by Streptomyces sp. K01-0509","journal":"Journal of Antibiotics","year":2008,"volume":"61","issue":"4","pages":"230-236"},"origin_organism":{"id":1360,"type":"Bacterium","genus":"Streptomyces","species":"sp. K01-0509","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":"10.1038/ja.2008.33","structure_smiles":"C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C(C(CCC(C(C(C1CN(C(=N1)N)C(=O)N)O)O)O)N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000998"},{"external_db_name":"npmrd","external_db_code":"NP0007785"}],"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)[C@H](NC(=O)[C@H](C)NC(=O)C(N)C(N)CCC(O)C(O)C(O)C1CN(C(N)=O)C(N)=N1)C(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=KTOQSCPKEQMTEY-QIVTVABBSA-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","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Beta amino acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Guanidines","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Imidazoles","Imidazolines","Imidazolyl carboxylic acids and derivatives","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides","Substituted imidazoles","Ureas","Valine and derivatives"],"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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","N-acyl-alpha amino acid or derivatives","N-acyl-l-alpha-amino acid","Valine or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid amide","Beta amino acid or derivatives","Alanine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Imidazolyl carboxylic acid derivative","Heterocyclic fatty acid","Branched fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Fatty acyl","Fatty acid","Fatty amide","N-acyl-amine","2-imidazoline","Secondary alcohol","Secondary carboxylic acid amide","Urea","Guanidine","Carboxamide group","Amino acid or derivatives","Amino acid","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Carboxylic acid","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Polyol","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Organic oxide","Amine","Primary amine","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"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/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine 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/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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/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/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"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/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"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/C0000079","name":"Imidazolines","chemont_id":"CHEMONTID:0000079","description":"Organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional 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/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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","imidazolyl carboxylic acid (CHEBI:38307)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","fatty amide (CHEBI:29348)","imidazolines (CHEBI:53095)","ureas (CHEBI:47857)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","guanidines (CHEBI:24436)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","N-acyl-amino acid (CHEBI:51569)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","imidazoles (CHEBI:24780)","lipid (CHEBI:18059)","branched-chain fatty acid (CHEBI:35819)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Imidazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Histidine alkaloids"]}}