{"id":13171,"npaid":"NPA013171","original_name":"Cladoniamide D","mol_formula":"C21H16ClN3O4","mol_weight":"409.8290","exact_mass":"409.0829","inchikey":"DAWUJAMYFBLITO-OAQYLSRUSA-N","smiles":"CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O","cluster_id":1364,"node_id":1147,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H16ClN3O4/c1-23-20(27)21(28)19(26)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)21/h3-9,24,28H,1-2H3,(H,23,27)/t21-/m1/s1","m_plus_h":"410.0902","m_plus_na":"432.0721","origin_reference":{"doi":"10.1021/ol801274c","pmid":18646774,"authors":"Williams, David E; Davies, Julian; Patrick, Brian O; Bottriell, Helen; Tarling, Tamsin; Roberge, Michel; Andersen, Raymond J","title":"Cladoniamides A-G, tryptophan-derived alkaloids produced in culture by Streptomyces uncialis","journal":"Organic Letters","year":2008,"volume":"10","issue":"16","pages":"3501-3504"},"origin_organism":{"id":1265,"type":"Bacterium","genus":"Streptomyces","species":"uncialis","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/ol801274c","structure_smiles":"CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001334"},{"external_db_name":"npmrd","external_db_code":"NP0007870"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CNC(=O)[C@@]1(O)N2C3=CC=CC=C3C(OC)=C2C2=C(C3=C(N2)C=CC(Cl)=C3)C1=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=DAWUJAMYFBLITO-OAQYLSRUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001213","name":"Pyridoindoles","chemont_id":"CHEMONTID:0001213","description":"Compounds containing a pyridoindole, which consists of a pyridine fused to an indole. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:84369","annotations":["tertiary alcohol","organochlorine compound","organic heteropentacyclic compound","carboxamide","cladoniamide"]}],"predicted_chebi_terms":["indoles (CHEBI:24828)","aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","pyrroles (CHEBI:26455)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","amino alcohol (CHEBI:22478)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","beta-carbolines (CHEBI:60834)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","pyridoindole (CHEBI:48888)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}