{"id":13949,"npaid":"NPA013949","original_name":"Coprinol","mol_formula":"C15H22O2","mol_weight":"234.3390","exact_mass":"234.1620","inchikey":"GCMUHPCLXBXQDH-UHFFFAOYSA-N","smiles":"CC1=C(C(=C(C2=C1CC(C2)(C)C)O)C)CCO","cluster_id":759,"node_id":661,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3","m_plus_h":"235.1693","m_plus_na":"257.1512","origin_reference":{"doi":"10.1021/np900371j","pmid":19919060,"authors":"Pettit, George R.; Meng, Yanhui; Pettit, Robin K.; Herald, Delbert L.; Cichacz, Zbigniew A.; Doubek, Dennis L.; Richert, Linda","title":"Antineoplastic agents. 556. Isolation and structure of coprinastatin 1 from coprinus cinereus","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"3","pages":"388-392"},"origin_organism":{"id":3912,"type":"Fungus","genus":"Coprinus","species":"cinereus","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":["10.1021/acs.jnatprod.6b00277"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900371j","structure_smiles":"CC1=C(C(=C(C2=C1CC(C2)(C)C)O)C)CCO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008858"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"smiles":"CC1=C(CCO)C(C)=C(O)C2=C1CC(C)(C)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=GCMUHPCLXBXQDH-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Benzenoids","Chemical entities","Hydrocarbon derivatives","Indanes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Primary 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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.","substituents":["Indane","Phenol","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 homopolycyclic compounds","external_descriptors":[{"source":"LIPID MAPS","source_id":"LMPR0103610001","annotations":["Illudalane sesquiterpenoids"]}],"predicted_chebi_terms":["phenols (CHEBI:33853)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","indanes (CHEBI:46940)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","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":["Cuparane sesquiterpenoids","Illudalane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}