{"id":21526,"npaid":"NPA021526","original_name":"A-503451 A","mol_formula":"C19H26ClNO3","mol_weight":"351.8740","exact_mass":"351.1601","inchikey":"LMVQBWLTOJJHCT-IEBWSBKVSA-N","smiles":"CC(=C(C)CC[C@@](COC)([C@H]1CC2=C(N1)C=CC(=C2)C(=O)O)Cl)C","cluster_id":687,"node_id":606,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H26ClNO3/c1-12(2)13(3)7-8-19(20,11-24-4)17-10-15-9-14(18(22)23)5-6-16(15)21-17/h5-6,9,17,21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1","m_plus_h":"352.1674","m_plus_na":"374.1493","origin_reference":{"doi":"10.1038/ja.2016.17","pmid":26956789,"authors":"Hirota-Takahata, Yuki; Kobayashi, Hideki; Kizuka, Masaaki; Ohyama, Takao; Kitamura-Miyazaki, Michiko; Suzuki, Yasuhiro; Fujiwara, Mie; Nakajima, Mutsuo; Ando, Osamu","title":"Studies on novel HIF activators, A-503451s.I. Producing organism, fermentation, isolation and structural elucidation","journal":"Journal of Antibiotics","year":2016,"volume":"69","issue":"10","pages":"747-753"},"origin_organism":{"id":97,"type":"Bacterium","genus":"Unknown-bacterium","species":"sp.","taxon":{"id":563,"name":"Unknown-bacterium","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2016.17","structure_smiles":"CC(=C(C)CC[C@@](COC)([C@H]1CC2=C(N1)C=CC(=C2)C(=O)O)Cl)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015255"}],"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":"[H][C@@]1(CC2=C(N1)C=CC(=C2)C(O)=O)[C@@](Cl)(CCC(C)=C(C)C)COC","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=LMVQBWLTOJJHCT-IEBWSBKVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002013","name":"Indolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002013","description":"Compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole."},"ancestors":["Alkyl chlorides","Alkyl halides","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Benzenoids","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Indolecarboxylic acids","Indolecarboxylic acids and derivatives","Indoles and derivatives","Indolines","Monocarboxylic acids 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","Secondary alkylarylamines","Secondary amines"],"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 indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.","substituents":["Indolecarboxylic acid","Dihydroindole","Aralkylamine","Secondary aliphatic/aromatic amine","Benzenoid","Amino acid","Amino acid or derivatives","Azacycle","Secondary amine","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Amine","Alkyl halide","Alkyl chloride","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002406","name":"Indolecarboxylic acids","chemont_id":"CHEMONTID:0002406","description":"Compounds containing a carboxylic acid group linked to an indole."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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."},{"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":["indoles (CHEBI:24828)","secondary amine (CHEBI:32863)","aralkylamine (CHEBI:18000)","benzenoid aromatic compound (CHEBI:33836)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indolyl carboxylic acid (CHEBI:46867)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}