{"id":26755,"npaid":"NPA026755","original_name":"Bombyxamycin A","mol_formula":"C27H33NO3","mol_weight":"419.5650","exact_mass":"419.2460","inchikey":"NCLKPTJQVKBQEN-YBNREDKZSA-N","smiles":"CC1=CC[C@@H](O)CC(=O)/C=C/C=C\\C=C/C=C/C=C\\[C@@H](C)CNC(=O)/C=C\\C=C\\C=C1","cluster_id":7652,"node_id":5231,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H33NO3/c1-23-15-11-9-10-14-18-27(31)28-22-24(2)16-12-7-5-3-4-6-8-13-17-25(29)21-26(30)20-19-23/h3-19,24,26,30H,20-22H2,1-2H3,(H,28,31)/b4-3-,7-5+,8-6-,10-9+,15-11?,16-12-,17-13+,18-14-,23-19?/t24-,26-/m1/s1","m_plus_h":"420.2533","m_plus_na":"442.2352","origin_reference":{"doi":"10.1021/acs.orglett.9b00384","pmid":30801193,"authors":"Shin, Yern-Hyerk; Beom, Ji Yoon; Chung, Beomkoo; Shin, Yoonho; Byun, Woong Sub; Moon, Kyuho; Bae, Munhyung; Lee, Sang Kook; Oh, Ki-Bong; Shin, Jongheon; Yoon, Yeo Joon; Oh, Dong-Chan","title":"Bombyxamycins A and B, Cytotoxic Macrocyclic Lactams from an Intestinal Bacterium of the Silkworm Bombyx mori","journal":"Organic Letters","year":2019,"volume":"21","issue":"6","pages":"1804-1808"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1021/acs.orglett.9b00384","structure_smiles":"CC1=CC[C@@H](O)CC(=O)/C=C/C=C\\C=C/C=C/C=C\\[C@@H](C)CNC(=O)/C=C\\C=C\\C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002376"},{"external_db_name":"npmrd","external_db_code":"NP0019293"},{"external_db_name":"npmrd","external_db_code":"NP0269632"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002285","name":"Carboximidic acids and derivatives","chemont_id":"CHEMONTID:0002285","description":"Compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2."},"smiles":"C[C@H]1CN=C(O)\\C=C/C=C/C=CC(C)=CC[C@@H](O)CC(=O)\\C=C\\C=C/C=C\\C=C\\C=C/1","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=NCLKPTJQVKBQEN-YBNREDKZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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 carboximidic acids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carboximidic acid (CHEBI:48378)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactams"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}