{"id":19379,"npaid":"NPA019379","original_name":"Hericenone K","mol_formula":"C19H24O6","mol_weight":"348.3950","exact_mass":"348.1573","inchikey":"QOILROHHBYIULD-UHFFFAOYSA-N","smiles":"CC1(CCC2=C(C=C3COC(=O)C3=C2O1)OC)CC(=O)CC(C)(C)O","cluster_id":6251,"node_id":4346,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H24O6/c1-18(2,22)8-12(20)9-19(3)6-5-13-14(23-4)7-11-10-24-17(21)15(11)16(13)25-19/h7,22H,5-6,8-10H2,1-4H3","m_plus_h":"349.1646","m_plus_na":"371.1465","origin_reference":{"doi":"10.1016/j.bmcl.2015.10.016","pmid":26481911,"authors":"Zhang, Cheng-Chen; Yin, Xia; Cao, Chen-Yu; Wei, Jing; Zhang, Qiang; Gao, Jin-Ming","title":"Chemical constituents from Hericium erinaceus and their ability to stimulate NGF-mediated neurite outgrowth on PC12 cells","journal":"Bioorganic and Medicinal Chemistry Letters","year":2015,"volume":"25","issue":"22","pages":"5078-5082"},"origin_organism":{"id":551,"type":"Fungus","genus":"Hericium","species":"erinaceus","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2015.10.016","structure_smiles":"CC1(CCC2=C(C=C3COC(=O)C3=C2O1)OC)CC(=O)CC(C)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014827"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},"smiles":"COC1=C2CCC(C)(CC(=O)CC(C)(C)O)OC2=C2C(=O)OCC2=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=QOILROHHBYIULD-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003409","name":"Isobenzofuranones","chemont_id":"CHEMONTID:0003409","description":"Compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position."},"ancestors":["1-benzopyrans","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzenoids","Benzopyrans","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phthalides","Tertiary alcohols"],"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 phthalides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["1-benzopyran (CHEBI:38443)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","beta-hydroxy ketone (CHEBI:55380)","tertiary alcohol (CHEBI:26878)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","2-benzofurans (CHEBI:38831)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","isobenzofuranone (CHEBI:55372)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}