{"id":2923,"npaid":"NPA002923","original_name":"7β,9α-dihydroxypimara-8(14),15-diene","mol_formula":"C20H32O2","mol_weight":"304.4740","exact_mass":"304.2402","inchikey":"ZGGQYGIKHFZLQI-CZKCSJLSSA-N","smiles":"C[C@@]1(CC[C@]2(C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C","cluster_id":1679,"node_id":148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1","m_plus_h":"305.2475","m_plus_na":"327.2294","origin_reference":{"doi":"10.1016/j.bmcl.2012.01.055","pmid":22418279,"authors":"Xia, Xuekui; Zhang, Jianye; Zhang, Yonggang; Wei, Fang; Liu, Xin; Jia, Airong; Liu, Changheng; Li, Wei; She, Zhigang; Lin, Yongcheng","title":"Pimarane diterpenes from the fungus Epicoccum sp. HS-1 associated with Apostichopus japonicus","journal":"Bioorganic and Medicinal Chemistry Letters","year":2012,"volume":"22","issue":"8","pages":"3017-3019"},"origin_organism":{"id":1859,"type":"Fungus","genus":"Epicoccum","species":"sp. HS-1","taxon":{"id":699,"name":"Epicoccum","rank":"genus","taxon_db":"mycobank","external_id":"8188","ncbi_id":104397,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":697,"name":"Didymellaceae","rank":"family","taxon_db":"mycobank","external_id":"508292","ncbi_id":683158}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2012.01.055","structure_smiles":"C[C@@]1(CC[C@]2(C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010697"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"CC1(C)CCC[C@@]2(C)[C@H]1C[C@H](O)C1=C[C@](C)(CC[C@]21O)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=ZGGQYGIKHFZLQI-CZKCSJLSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"ancestors":["Alcohols and polyols","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydrophenanthrenes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Secondary alcohols","Tertiary 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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.","substituents":["Hydrophenanthrene","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pimarane and Isopimarane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}