{"id":24,"npaid":"NPA000024","original_name":"3097-B1","mol_formula":"C15H21NO4","mol_weight":"279.3360","exact_mass":"279.1471","inchikey":"HOTSKSXDTYBKBM-YDHLFZDLSA-N","smiles":"CCC(=O)O[C@@H]1[C@H](CN[C@H]1CC2=CC=C(C=C2)OC)O","cluster_id":23,"node_id":22,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H21NO4/c1-3-14(18)20-15-12(16-9-13(15)17)8-10-4-6-11(19-2)7-5-10/h4-7,12-13,15-17H,3,8-9H2,1-2H3/t12-,13-,15-/m0/s1","m_plus_h":"280.1544","m_plus_na":"302.1363","origin_reference":{"doi":"10.7164/antibiotics.46.1300","pmid":8407592,"authors":"HOSOYA, YOSHIKO; KAMEYAMA, TOSHIYUKI; NAGANAWA, HIROSHI; OKAMI, YOSHIRO; TAKEUCHI, TOMIO","title":"Anisomycin and new congeners active against human tumor cell lines","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"8","pages":"1300-1302"},"origin_organism":{"id":24,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain SA3097","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":"10.7164/antibiotics.46.1300","structure_smiles":"CCC(=O)O[C@@H]1[C@H](CN[C@H]1CC2=CC=C(C=C2)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022915"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},"smiles":"CCC(=O)O[C@@H]1[C@@H](O)CN[C@H]1Cc1ccc(OC)cc1","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=HOTSKSXDTYBKBM-YDHLFZDLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},"ancestors":["1,2-aminoalcohols","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Aralkylamines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenoxy compounds","Pyrrolidines","Secondary alcohols","Secondary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as anisoles. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","aralkylamine (CHEBI:18000)","pyrrolidines (CHEBI:38260)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrolidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}