{"id":8766,"npaid":"NPA008766","original_name":"Agariblazeispirol A","mol_formula":"C25H34O4","mol_weight":"398.5430","exact_mass":"398.2457","inchikey":"XANOSTKMMIEIMI-XJOOGWOKSA-N","smiles":"C[C@H]1[C@H]2CC[C@]3([C@@]2(C=CC4=C3C=CC(=C4C)OC)O[C@@]15[C@@H]([C@@H](C(O5)(C)C)C)O)C","cluster_id":77,"node_id":72,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H34O4/c1-14-17-10-13-24-18(11-12-23(24,6)19(17)8-9-20(14)27-7)15(2)25(29-24)21(26)16(3)22(4,5)28-25/h8-10,13,15-16,18,21,26H,11-12H2,1-7H3/t15-,16-,18+,21+,23+,24-,25+/m0/s1","m_plus_h":"399.2530","m_plus_na":"421.2349","origin_reference":{"doi":"10.1016/j.tetlet.2003.08.111","pmid":null,"authors":"Hirotani, Masao; Hirotani, Seiko; Takayanagi, Hiroaki; Komiyama, Kanki; Yoshikawa, Takafumi","title":"Agariblazeispirols A and B, an unprecedented skeleton from the cultured mycelia of the fungus, Agaricus blazei","journal":"Tetrahedron Letters","year":2003,"volume":"44","issue":"43","pages":"7975-7979"},"origin_organism":{"id":84,"type":"Fungus","genus":"Agaricus","species":"blazei","taxon":{"id":1369,"name":"Agaricus","rank":"genus","taxon_db":"mycobank","external_id":"17030","ncbi_id":5340,"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":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2003.08.111","structure_smiles":"C[C@H]1[C@H]2CC[C@]3([C@@]2(C=CC4=C3C=CC(=C4C)OC)O[C@@]15[C@@H]([C@@H](C(O5)(C)C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0026653"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"COC1=C(C)C2=C(C=C1)[C@@]1(C)CC[C@@H]3[C@H](C)[C@@]4(OC(C)(C)[C@@H](C)[C@H]4O)O[C@]13C=C2","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=XANOSTKMMIEIMI-XJOOGWOKSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzenoids","Chemical entities","Ethers","Hydrocarbon derivatives","Ketals","Naphthalenes","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Phenol ethers","Secondary alcohols"],"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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.","substituents":["Naphthalene","Anisole","Ketal","Alkyl aryl ether","Oxolane","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Ether","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","ketal (CHEBI:59777)","aromatic ether (CHEBI:35618)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","naphthalenes (CHEBI:25477)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}