{"id":18397,"npaid":"NPA018397","original_name":"Mechercharmycin A","mol_formula":"C35H32N8O7S","mol_weight":"708.7570","exact_mass":"708.2115","inchikey":"YIJVJFCLUNYXQX-WGXRPPGPSA-N","smiles":"CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)NC(=C)C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CS4)C5=NC(=CO5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)N1)C(C)C","cluster_id":3188,"node_id":2427,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H32N8O7S/c1-6-17(4)25-29(45)41-24(16(2)3)28(44)36-18(5)31-37-20(12-47-31)32-39-22(14-49-32)35-40-23(15-51-35)33-38-21(13-48-33)34-43-26(30(46)42-25)27(50-34)19-10-8-7-9-11-19/h7-17,24-25H,5-6H2,1-4H3,(H,36,44)(H,41,45)(H,42,46)/t17-,24-,25+/m0/s1","m_plus_h":"709.2188","m_plus_na":"731.2007","origin_reference":{"doi":"10.1038/ja.2005.36","pmid":null,"authors":"Kanoh, Kaneo; Matsuo, Yoshihide; Adachi, Kyoko; Imagawa, Hiroshi; Nishizawa, Mugio; Shizuri, Yoshikazu","title":"Mechercharmycins A and B, cytotoxic substances from marine-derived Thermoactinomyces sp. YM3-251","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"4","pages":"289-292"},"origin_organism":{"id":4691,"type":"Bacterium","genus":"Thermoactinomyces","species":"sp. YM3-251","taxon":{"id":388,"name":"Thermoactinomyces","rank":"genus","taxon_db":"lpsn","external_id":"516776","ncbi_id":2023,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":386,"name":"Thermoactinomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186824}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.36","structure_smiles":"CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)NC(=C)C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CS4)C5=NC(=CO5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)N1)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002576"},{"external_db_name":"npmrd","external_db_code":"NP0028165"}],"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@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=COC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C(=C)NC(=O)[C@@H](NC1=O)C(C)C)C1=CC=CC=C1","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=YIJVJFCLUNYXQX-WGXRPPGPSA-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":["2-heteroaryl carboxamides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dipeptides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Macrolactams","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","Peptides","Phenyl-1,3-oxazoles","Phenylpropanoids and polyketides","Secondary carboxylic acid amides","Thiazoles"],"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 peptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","azamacrocycle (CHEBI:52898)","benzenes (CHEBI:22712)","oxazole (CHEBI:35790)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","thiazoles (CHEBI:48901)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","amide (CHEBI:32988)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}