{"id":2235,"npaid":"NPA002235","original_name":"SF2809-I","mol_formula":"C23H23N3O3","mol_weight":"389.4550","exact_mass":"389.1739","inchikey":"XXLRISSQNXIRTP-UHFFFAOYSA-N","smiles":"CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=C(C4=CC=CC=C4N(C3=O)C)O","cluster_id":794,"node_id":689,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H23N3O3/c1-14(27)24-12-11-16-15-7-3-5-9-19(15)25-20(16)13-18-22(28)17-8-4-6-10-21(17)26(2)23(18)29/h3-10,25,28H,11-13H2,1-2H3,(H,24,27)","m_plus_h":"390.1812","m_plus_na":"412.1631","origin_reference":{"doi":"10.7164/antibiotics.57.89","pmid":15112956,"authors":"TANI, MASATO; HARIMAYA, KENZO; GYOBU, YASUHIRO; SASAKI, TORU; TAKENOUCHI, OSAMI; KAWAMURA, TAKASHI; KAMIMURA, TAKASHI; HARADA, TOSHIAKI","title":"SF2809 Compounds, Novel Chymase Inhibitors from Dactylosporangium sp. 2. Structural Elucidation","journal":"Journal of Antibiotics","year":2004,"volume":"57","issue":"2","pages":"89-96"},"origin_organism":{"id":908,"type":"Bacterium","genus":"Dactylosporangium","species":"sp. SF2809","taxon":{"id":251,"name":"Dactylosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515467","ncbi_id":35753,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.57.89","structure_smiles":"CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=C(C4=CC=CC=C4N(C3=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005290"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CC(=O)NCCc1c(Cc2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12","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=XXLRISSQNXIRTP-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},"ancestors":["3-alkylindoles","Acetamides","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Hydroquinolines","Hydroquinolones","Hydroxypyridines","Hydroxyquinolines","Indoles","Indoles and derivatives","Lactams","N-acetyl-2-arylethylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridines and derivatives","Pyridinones","Pyrroles","Quinolines and derivatives","Quinolones and derivatives","Secondary carboxylic acid amides","Substituted pyrroles","Vinylogous acids"],"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 hydroxyquinolines. 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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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acetyl-2-arylethylamine (CHEBI:55469)","quinolines (CHEBI:26513)","indoles (CHEBI:24828)","pyridone (CHEBI:38183)","hydroxypyridine (CHEBI:24745)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","hydroxyquinoline (CHEBI:38774)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","acetamides (CHEBI:22160)","organic heterocyclic compound (CHEBI:24532)","quinolone (CHEBI:23765)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids","Anthranilic acid alkaloids"]}}