{"id":17595,"npaid":"NPA017595","original_name":"Thienodolin","mol_formula":"C11H7ClN2OS","mol_weight":"250.7100","exact_mass":"249.9968","inchikey":"LREDECYEGMWOAR-UHFFFAOYSA-N","smiles":"C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N","cluster_id":5891,"node_id":4139,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)","m_plus_h":"251.0041","m_plus_na":"272.9860","origin_reference":{"doi":"10.1271/bbb.57.632","pmid":null,"authors":"Kanbe, Kenji; Okamura, Mitiyasu; Hattori, Seiko; Naganawa, Hiroshi; Hamada, Masa; Okami, Yoshiro; Takeuchi, Tomio","title":"Thienodolin, a New Plant Growth-regulating Substance Produced by a Streptomycete Strain: I. Taxonomy and Fermentation of the Producing Strain, and the Isolation and Characterization of Thienodolin","journal":"Bioscience Biotechnology and Biochemistry","year":1993,"volume":"57","issue":"4","pages":"632-635"},"origin_organism":{"id":2948,"type":"Bacterium","genus":"Streptomyces","species":"alboflavus 313","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":"10.1271/bbb.57.632","structure_smiles":"C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001374"},{"external_db_name":"npmrd","external_db_code":"NP0050911"}],"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":"NC(=O)C1=CC2=C(NC3=C2C=CC(Cl)=C3)S1","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=LREDECYEGMWOAR-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["2,3,5-trisubstituted thiophenes","2-heteroaryl carboxamides","Aryl chlorides","Aryl halides","Azacyclic compounds","Azoles","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary carboxylic acid amides","Pyrroles","Thienopyrroles","Thiophene carboxamides","Thiophene carboxylic acids and derivatives","Thiophenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as indoles. 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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:9543","annotations":["monocarboxylic acid amide","organic heterotricyclic compound","organochlorine compound","indole alkaloid","aromatic amide","organosulfur heterocyclic compound"]}],"predicted_chebi_terms":["thiophenes (CHEBI:26961)","aromatic amide (CHEBI:62733)","organosulfur heterocyclic compound (CHEBI:38106)","organic heterobicyclic compound (CHEBI:27171)","organonitrogen heterocyclic compound (CHEBI:38101)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","pyrroles (CHEBI:26455)","azole (CHEBI:68452)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","thiophenecarboxylic acid (CHEBI:48436)","amide (CHEBI:32988)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}