{"id":24291,"npaid":"NPA024291","original_name":"(-)-cochlactone A","mol_formula":"C21H26O5","mol_weight":"358.4340","exact_mass":"358.1780","inchikey":"FXMUSHRKJDUFQJ-JRGCBEDISA-N","smiles":"CC1(CCC[C@]23[C@@H]1CC[C@](C2)(C(=O)O3)CC(=O)C4=C(C=CC(=C4)O)O)C","cluster_id":7433,"node_id":5084,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O5/c1-19(2)7-3-8-21-12-20(18(25)26-21,9-6-17(19)21)11-16(24)14-10-13(22)4-5-15(14)23/h4-5,10,17,22-23H,3,6-9,11-12H2,1-2H3/t17-,20+,21-/m1/s1","m_plus_h":"359.1853","m_plus_na":"381.1672","origin_reference":{"doi":"10.1021/acs.joc.8b00525","pmid":29707952,"authors":"Peng, Xing-Rong; Lu, Shuang-Yang; Shao, Li-Dong; Zhou, Lin; Qiu, Ming-Hua","title":"Structural Elucidation and Biomimetic Synthesis of (±)-Cochlactone A with Anti-Inflammatory Activity","journal":"Journal of Organic Chemistry","year":2018,"volume":"83","issue":"10","pages":"5516-5522"},"origin_organism":{"id":879,"type":"Fungus","genus":"Ganoderma","species":"cochlear","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.joc.8b00525","structure_smiles":"CC1(CCC[C@]23[C@@H]1CC[C@](C2)(C(=O)O3)CC(=O)C4=C(C=CC(=C4)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017997"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@]12CC[C@]3(CC(=O)C4=C(O)C=CC(O)=C4)C[C@@]1(CCCC2(C)C)OC3=O","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=FXMUSHRKJDUFQJ-JRGCBEDISA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Gamma butyrolactones","Hydrocarbon derivatives","Hydroquinones","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Phenols","Phenylketones","Tetrahydrofurans","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl-phenylketones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroquinones (CHEBI:24646)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","oxacycle (CHEBI:38104)","phenols (CHEBI:33853)","gamma-lactone (CHEBI:37581)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Meroterpenoids with bridged ring","Podocarpane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids","Diterpenoids"]}}