{"id":13897,"npaid":"NPA013897","original_name":"3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione","mol_formula":"C19H23NO3","mol_weight":"313.3970","exact_mass":"313.1678","inchikey":"AILGRWSIRAPLCJ-UHFFFAOYSA-N","smiles":"CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C","cluster_id":3516,"node_id":2650,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,13H,10-11H2,1-4H3,(H,20,21,22)","m_plus_h":"314.1751","m_plus_na":"336.1570","origin_reference":{"doi":"10.1021/np030293k","pmid":14738384,"authors":"Nakamura, Norio; Hirakawa, Akiko; Gao, Jiang-Jing; Kakuda, Hiroko; Shiro, Motoo; Komatsu, Yasuhiro; Sheu, Chia-Chin; Hattori, Masao","title":"Five New Maleic and Succinic Acid Derivatives from the Mycelium of Antrodia camphorata and Their Cytotoxic Effects on LLC Tumor Cell Line","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"1","pages":"46-48"},"origin_organism":{"id":371,"type":"Fungus","genus":"Antrodia","species":"camphorata","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np030293k","structure_smiles":"CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005058"}],"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":"CC(C)CC1=C(C(=O)NC1=O)C1=CC=C(OCC=C(C)C)C=C1","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=AILGRWSIRAPLCJ-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Ethers","Hydrocarbon derivatives","Maleimides","N-unsubstituted carboxylic acid imides","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","Pyrrolidones","Pyrrolines"],"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 phenol ethers. 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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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","maleimides (CHEBI:55417)","aromatic ether (CHEBI:35618)","pyrroline (CHEBI:23763)","dicarboximide (CHEBI:35356)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}