{"id":12321,"npaid":"NPA012321","original_name":"Guadinomine C1","mol_formula":"C23H40N8O8","mol_weight":"556.6210","exact_mass":"556.2969","inchikey":"YULBZOGRTPPGQN-BMCSNDFDSA-N","smiles":"CC1C(=O)NC(C(N1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)CCC(C(CC2CN(C(=N2)N)C(=O)N)O)O","cluster_id":1215,"node_id":1033,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H40N8O8/c1-9(2)16(21(37)38)30-19(35)11(4)27-20(36)17-13(29-18(34)10(3)26-17)5-6-14(32)15(33)7-12-8-31(23(25)39)22(24)28-12/h9-17,26,32-33H,5-8H2,1-4H3,(H2,24,28)(H2,25,39)(H,27,36)(H,29,34)(H,30,35)(H,37,38)/t10?,11-,12?,13?,14?,15?,16-,17?/m0/s1","m_plus_h":"557.3042","m_plus_na":"579.2861","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":"CC1C(=O)NC(C(N1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)CCC(C(CC2CN(C(=N2)N)C(=O)N)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007787"}],"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)C1NC(C)C(=O)NC1CCC(O)C(O)CC1CN(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=YULBZOGRTPPGQN-BMCSNDFDSA-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":["1,2-diols","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","Azolidines","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","Dialkylamines","Diazinanes","Fatty Acyls","Fatty acids and conjugates","Guanidines","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Imidazolidines","Imines","Lactams","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","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","Piperazine carboxamides","Piperazine carboxylic acids and derivatives","Piperazines","Polyols","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","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-alpha-amino acid","N-acyl-l-alpha-amino acid","Valine or derivatives","Alpha-amino acid amide","Beta amino acid or derivatives","Alanine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Piperazine-2-carboxamide","Heterocyclic fatty acid","Hydroxy fatty acid","Methyl-branched fatty acid","Branched fatty acid","1,4-diazinane","Piperazine","Fatty acyl","Fatty acid","Imidazolidine","1,2-diol","Amino acid or derivatives","Amino acid","Carboxamide group","Guanidine","Lactam","Urea","Secondary carboxylic acid amide","Carbonic acid derivative","Secondary alcohol","Carboximidamide","Organoheterocyclic compound","Azacycle","Secondary amine","Monocarboxylic acid or derivatives","Secondary aliphatic amine","Carboxylic acid","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Imine","Organopnictogen compound","Hydrocarbon derivative","Amine","Alcohol","Organic oxide","Organonitrogen compound","Organooxygen compound","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/C0002316","name":"Piperazine carboxamides","chemont_id":"CHEMONTID:0002316","description":"Heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide 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/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/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/C0000250","name":"Imidazolidines","chemont_id":"CHEMONTID:0000250","description":"Organic compounds containing an imidazolidine ring, which is a saturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only single bonds."},{"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/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/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/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/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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"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)","piperazinecarboxamide (CHEBI:46853)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","imidazolidines (CHEBI:38261)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","amino acid (CHEBI:33709)","ureas (CHEBI:47857)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","guanidines (CHEBI:24436)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","secondary amino compound (CHEBI:50995)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Imidazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Histidine alkaloids"]}}