{"id":10976,"npaid":"NPA010976","original_name":"Radianspene F","mol_formula":"C23H36O4","mol_weight":"376.5370","exact_mass":"376.2614","inchikey":"ZAFBDBZIQHIUHT-GFEDBVBQSA-N","smiles":"CC(C)[C@H]1[C@@H]2[C@H]([C@H]3[C@@]1(CC[C@@]4(CC[C@@H](C5=C4[C@@H]3OC5)O)C)C)OC(O2)(C)C","cluster_id":1140,"node_id":974,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H36O4/c1-12(2)15-19-20(27-21(3,4)26-19)17-18-16-13(11-25-18)14(24)7-8-22(16,5)9-10-23(15,17)6/h12,14-15,17-20,24H,7-11H2,1-6H3/t14-,15-,17-,18-,19+,20-,22-,23+/m0/s1","m_plus_h":"377.2687","m_plus_na":"399.2506","origin_reference":{"doi":"10.1016/j.phytochem.2012.03.002","pmid":22521133,"authors":"Ou, Yi-Xin; Li, Yao-Yao; Qian, Xiao-Ming; Shen, Yue-Mao","title":"Guanacastane-type diterpenoids from Coprinus radians","journal":"Phytochemistry","year":2012,"volume":"78","issue":null,"pages":"190-196"},"origin_organism":{"id":1144,"type":"Fungus","genus":"Coprinus","species":"radians M65","taxon":{"id":1454,"name":"Coprinus","rank":"genus","taxon_db":"mycobank","external_id":"17367","ncbi_id":5345,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1453,"name":"Coprinaceae","rank":"family","taxon_db":"mycobank","external_id":"81978","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2012.03.002","structure_smiles":"CC(C)[C@H]1[C@@H]2[C@H]([C@H]3[C@@]1(CC[C@@]4(CC[C@@H](C5=C4[C@@H]3OC5)O)C)C)OC(O2)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010761"}],"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":"CC(C)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2[C@H]3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]12C","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=ZAFBDBZIQHIUHT-GFEDBVBQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1,3-dioxolanes","Acetals","Alcohols and polyols","Chemical entities","Dialkyl ethers","Dihydrofurans","Dioxolanes","Ethers","Hydrocarbon derivatives","Ketals","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary alcohols"],"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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.","substituents":["Ketal","Dihydrofuran","Meta-dioxolane","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Dialkyl ether","Hydrocarbon derivative","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dihydrofuran (CHEBI:51659)","dioxolane (CHEBI:39430)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guanacastane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}