{"id":23808,"npaid":"NPA023808","original_name":"Biscognienyne B","mol_formula":"C16H20O3","mol_weight":"260.3330","exact_mass":"260.1412","inchikey":"UAAPCPSYCUMTPM-LVQVYYBASA-N","smiles":"CC(=CC[C@@]12[C@@H](O1)[C@@H](C=C([C@H]2O)C#CC(=C)C)O)C","cluster_id":7264,"node_id":4978,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H20O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h7,9,13-15,17-18H,1,8H2,2-4H3/t13-,14-,15+,16-/m1/s1","m_plus_h":"261.1485","m_plus_na":"283.1304","origin_reference":{"doi":"10.1021/acs.orglett.6b03264","pmid":27933865,"authors":"Zhao, Huan; Chen, Guo-Dong; Zou, Jian; He, Rong-Rong; Qin, Sheng-Ying; Hu, Dan; Li, Guo-Qiang; Guo, Liang-Dong; Yao, Xin-Sheng; Gao, Hao","title":"Dimericbiscognienyne A: A meroterpenoid dimer from biscogniauxia vsp. with new skeleton and its activity","journal":"Organic Letters","year":2017,"volume":"19","issue":"1","pages":"38-41"},"origin_organism":{"id":8263,"type":"Fungus","genus":"Biscogniauxia","species":"sp.","taxon":{"id":1020,"name":"Biscogniauxia","rank":"genus","taxon_db":"mycobank","external_id":"582","ncbi_id":97376,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1019,"name":"Graphostromataceae","rank":"family","taxon_db":"mycobank","external_id":"81957","ncbi_id":190932}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b03264","structure_smiles":"CC(=CC[C@@]12[C@@H](O1)[C@@H](C=C([C@H]2O)C#CC(=C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002290"},{"external_db_name":"npmrd","external_db_code":"NP0015917"}],"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@@]12O[C@]1(CC=C(C)C)[C@]([H])(O)C(=C[C@@]2([H])O)C#CC(C)=C","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=UAAPCPSYCUMTPM-LVQVYYBASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","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 secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).","substituents":["Secondary alcohol","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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":["oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","secondary alcohol (CHEBI:35681)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}