{"id":18492,"npaid":"NPA018492","original_name":"Nocardimicin E","mol_formula":"C41H63N5O9","mol_weight":"769.9810","exact_mass":"769.4626","inchikey":"PIFYJYLXAXDUEB-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCC(C(C)C(=O)NC1CCCCNC1=O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=COC(=N2)C3=CC=CC=C3O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H63N5O9/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(29(2)37(49)43-32-22-17-19-26-42-38(32)50)55-41(52)33(23-18-20-27-46(53)30(3)47)44-39(51)34-28-54-40(45-34)31-21-15-16-24-35(31)48/h15-16,21,24,28-29,32-33,36,48,53H,4-14,17-20,22-23,25-27H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)","m_plus_h":"770.4699","m_plus_na":"792.4518","origin_reference":{"doi":"10.1021/np050091j","pmid":16038549,"authors":"Ikeda, Yoshitaka; Nonaka, Hikaru; Furumai, Tamotsu; Onaka, Hiroyasu; Igarashi, Yasuhiro","title":"Nocardimicins A, B, C, D, E, and F, siderophores with muscarinic M3 receptor inhibiting activity from Nocardia sp. TP-A0674","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"7","pages":"1061-1065"},"origin_organism":{"id":2373,"type":"Bacterium","genus":"Nocardia","species":"sp. TP-A0674","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"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":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np050091j","structure_smiles":"CCCCCCCCCCCCCC(C(C)C(=O)NC1CCCCNC1=O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=COC(=N2)C3=CC=CC=C3O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005944"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCNC1=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=PIFYJYLXAXDUEB-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2,4-disubstituted oxazoles","2-heteroaryl carboxamides","Acetamides","Acetohydroxamic acids","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azepanes","Azoles","Benzene and substituted derivatives","Benzenoids","Caprolactams","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Depsipeptides","Fatty Acyls","Fatty acid esters","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxamic acids","Lactams","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Peptidomimetics","Phenols","Phenyl-1,3-oxazoles","Primary carboxylic acid amides","Secondary carboxylic acid amides"],"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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.","substituents":["Depsipeptide","N-acyl-alpha amino acid or derivatives","Alpha-amino acid ester","Phenyl-1,3-oxazole","Alpha-amino acid or derivatives","Caprolactam","2-heteroaryl carboxamide","1-hydroxy-2-unsubstituted benzenoid","Azepane","Fatty acid ester","Phenol","1-hydroxy-4-unsubstituted benzenoid","2,4-disubstituted 1,3-oxazole","Benzenoid","Fatty amide","Monocyclic benzene moiety","N-acyl-amine","Fatty acyl","Azole","Heteroaromatic compound","Acetohydroxamic acid","Acetamide","Oxazole","Hydroxamic acid","Carboxamide group","Carboxylic acid ester","Lactam","Secondary carboxylic acid amide","Oxacycle","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004342","name":"Phenyl-1,3-oxazoles","chemont_id":"CHEMONTID:0004342","description":"Aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000163","name":"Caprolactams","chemont_id":"CHEMONTID:0000163","description":"Cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002638","name":"2,4-disubstituted oxazoles","chemont_id":"CHEMONTID:0002638","description":"Compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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/C0000307","name":"Azepanes","chemont_id":"CHEMONTID:0000307","description":"Organic compounds containing a saturated seven member heterocycle, with one nitrogen atom."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003223","name":"Acetohydroxamic acids","chemont_id":"CHEMONTID:0003223","description":"Organic compounds that contain a hydroxamic acid group carrying a methyl group attached to its carbon center."},{"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/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/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/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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","benzenes (CHEBI:22712)","oxazole (CHEBI:35790)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","caprolactams (CHEBI:23000)","phenols (CHEBI:33853)","fatty acid ester (CHEBI:35748)","azepanes (CHEBI:46986)","fatty amide (CHEBI:29348)","acetamides (CHEBI:22160)","acetohydroxamic acids (CHEBI:22177)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","depsipeptide (CHEBI:23643)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","amide (CHEBI:32988)","lactam (CHEBI:24995)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","hydroxamic acid (CHEBI:24650)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsipeptides","Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}