{"id":21808,"npaid":"NPA021808","original_name":"(S)-3,4-dihydro-3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,4-benzodiazepine-2,5-dione","mol_formula":"C19H17N3O2","mol_weight":"319.3640","exact_mass":"319.1321","inchikey":"QYBGEUDXQJVALS-KRWDZBQOSA-N","smiles":"CN1[C@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CNC4=CC=CC=C43","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H17N3O2/c1-22-17(10-12-11-20-15-8-4-2-6-13(12)15)18(23)21-16-9-5-3-7-14(16)19(22)24/h2-9,11,17,20H,10H2,1H3,(H,21,23)/t17-/m0/s1","m_plus_h":"320.1394","m_plus_na":"342.1213","origin_reference":{"doi":"10.1038/s41429-018-0075-6","pmid":30018423,"authors":"Rebollar-Ramos, Daniela; Macías-Ruvalcaba, Martha L.; Figueroa, Mario; Raja, Huzefa A.; González-Andrade, Martín; Mata, Rachel","title":"Additional α-glucosidase inhibitors from Malbranchea flavorosea (Leotiomycetes, Ascomycota)","journal":"Journal of Antibiotics","year":2018,"volume":"71","issue":"10","pages":"862-871"},"origin_organism":{"id":6878,"type":"Fungus","genus":"Malbranchea","species":"flavorosea","taxon":{"id":1311,"name":"Malbranchea","rank":"genus","taxon_db":"mycobank","external_id":"8833","ncbi_id":5040,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1306,"name":"Ascomycetes","rank":"class","taxon_db":"mycobank","external_id":"90028","ncbi_id":null},{"id":1310,"name":"Myxotrichaceae","rank":"family","taxon_db":"mycobank","external_id":"81054","ncbi_id":37240}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41429-018-0075-6","structure_smiles":"CN1[C@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CNC4=CC=CC=C43","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018451"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000295","name":"Benzodiazepines","chemont_id":"CHEMONTID:0000295","description":"Organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms)."},"smiles":"[H][C@@]1(CC2=CNC3=CC=CC=C23)N(C)C(=O)C2=CC=CC=C2N=C1O","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=QYBGEUDXQJVALS-KRWDZBQOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},"ancestors":["1,4-benzodiazepines","3-alkylindoles","Azacyclic compounds","Benzenoids","Benzodiazepines","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","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","Pyrroles","Substituted pyrroles","Tertiary carboxylic acid amides"],"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 1,4-benzodiazepines. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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/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":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzodiazepine (CHEBI:22720)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}