{"id":12441,"npaid":"NPA012441","original_name":"Quinomycin G","mol_formula":"C51H64N12O12S2","mol_weight":"1101.2790","exact_mass":"1100.4208","inchikey":"ADNJLVHPFULEDD-DBFOERGLSA-N","smiles":"C[C@H]1C(=O)N([C@@H](C(SC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)[C@H](C)NC(=O)C(=C)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)[C@@H](C(C)C)C(=O)O)C","cluster_id":1025,"node_id":883,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51?/m0/s1","m_plus_h":"1101.4281","m_plus_na":"1123.4100","origin_reference":{"doi":"10.3390/md13116947","pmid":26593927,"authors":"Zhen, Xin; Gong, Ting; Liu, Fu; Zhang, Pei-Cheng; Zhou, Wan-Qi; Li, Yan; Zhu, Ping","title":"A New Analogue of Echinomycin and a New Cyclic Dipeptide from a Marine-Derived Streptomyces sp. LS298","journal":"Marine Drugs","year":2015,"volume":"13","issue":"11","pages":"6947-6961"},"origin_organism":{"id":4025,"type":"Bacterium","genus":"Streptomyces","species":"sp. LS298","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":"10.3390/md13116947","structure_smiles":"C[C@H]1C(=O)N([C@@H](C(SC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)[C@H](C)NC(=O)C(=C)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)[C@@H](C(C)C)C(=O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014919"}],"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":"CSC1SC[C@H](N(C)C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c2cnc3ccccc3n2)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)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=ADNJLVHPFULEDD-DBFOERGLSA-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":["2-heteroaryl carboxamides","Alanine and derivatives","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Benzodiazines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dialkylthioethers","Diazanaphthalenes","Diazines","Dicarboxylic acids and derivatives","Dithioacetals","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Lactones","Macrolactams","Macrolide lactams","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","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","Organosulfur compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Pyrazine carboxylic acids and derivatives","Pyrazinecarboxamides","Pyrazines","Quinoxalines","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary carboxylic acid amides","Thioacetals","Thioethers","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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Macrolide lactam","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Macrolactam","N-acyl-l-alpha-amino acid","Valine or derivatives","Alpha-amino acid ester","Alpha-amino acid amide","Alanine or derivatives","Diazanaphthalene","Alpha-amino acid or derivatives","Quinoxaline","Pyrazinecarboxamide","Pyrazine carboxylic acid or derivatives","2-heteroaryl carboxamide","Dicarboxylic acid or derivatives","Benzenoid","Pyrazine","Thioacetal","Heteroaromatic compound","Tertiary carboxylic acid amide","Secondary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Sulfenyl compound","Thioether","Dialkylthioether","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Azacycle","Organoheterocyclic compound","Organic oxide","Carbonyl group","Hydrocarbon derivative","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organopnictogen compound","Organosulfur compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},{"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/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/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/C0000486","name":"Quinoxalines","chemont_id":"CHEMONTID:0000486","description":"Compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002085","name":"Pyrazinecarboxamides","chemont_id":"CHEMONTID:0002085","description":"Compounds containing a pyrazine ring which bears a carboxamide."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0002132","name":"Dithioacetals","chemont_id":"CHEMONTID:0002132","description":"Compounds containing a dithioacetal functional group with the general structure R2C(SR')2."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl 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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/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/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."},{"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/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/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":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","valine derivative (CHEBI:27267)","alpha-amino acid ester (CHEBI:46874)","N-acyl-L-alpha-amino acid (CHEBI:48927)","azamacrocycle (CHEBI:52898)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","quinoxaline derivative (CHEBI:38771)","pyrazines (CHEBI:38314)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","benzenoid aromatic compound (CHEBI:33836)","dicarboxylic acid (CHEBI:35692)","dithioacetal (CHEBI:59794)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","aliphatic sulfide (CHEBI:22327)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organosulfur compound (CHEBI:33261)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","diazines (CHEBI:38313)","amide (CHEBI:32988)","thioacetal (CHEBI:59792)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}