{"id":31380,"npaid":"NPA031380","original_name":"Hapalindole A-formamide","mol_formula":"C21H25ClN2O","mol_weight":"356.8970","exact_mass":"356.1655","inchikey":"PEOBSZPEDXDLLB-DJNKVENRSA-N","smiles":"C=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@H](C3=CNC4=CC=CC(=C34)C2(C)C)[C@H]1NC=O","cluster_id":719,"node_id":628,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H25ClN2O/c1-5-21(4)16(22)9-14-18(19(21)24-11-25)12-10-23-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10-11,14,16,18-19,23H,1,9H2,2-4H3,(H,24,25)/t14-,16+,18-,19+,21-/m0/s1","m_plus_h":"357.1728","m_plus_na":"379.1547","origin_reference":{"doi":"10.1055/a-1045-5178","pmid":31777053,"authors":"Chilczuk, Tomasz; Steinborn, Carmen; Breinlinger, Steffen; Zimmermann-Klemd, Amy Marisa; Huber, Roman; Enke, Heike; Enke, Dan; Niedermeyer, Timo Horst Johannes; Gründemann, Carsten","title":"Hapalindoles from the Cyanobacterium Hapalosiphon sp. Inhibit T Cell Proliferation.","journal":"Planta Medica","year":2020,"volume":"86","issue":"2","pages":"96-103"},"origin_organism":{"id":10397,"type":"Bacterium","genus":"Hapalosiphon","species":"sp. CBT1235","taxon":{"id":437,"name":"Hapalosiphon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":162985,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/a-1045-5178","structure_smiles":"C=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@H](C3=CNC4=CC=CC(=C34)C2(C)C)[C@H]1NC=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H](NC=O)[C@H]2C2=CNC3=CC=CC1=C23","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=PEOBSZPEDXDLLB-DJNKVENRSA-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":[],"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 3-alkylindoles. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hapalindole alkaloids","Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}