{"id":7587,"npaid":"NPA007587","original_name":"Ganodercochlearin C","mol_formula":"C32H52O2","mol_weight":"468.7660","exact_mass":"468.3967","inchikey":"VNZZSZLDWOZUTF-ZAYMEUNYSA-N","smiles":"C[C@@H](C=CC(C)(C)OC)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H52O2/c1-21(13-17-28(3,4)34-10)22(2)23-14-19-32(9)25-11-12-26-29(5,6)27(33)16-18-30(26,7)24(25)15-20-31(23,32)8/h11,13,15,17,21-23,26-27,33H,12,14,16,18-20H2,1-10H3/t21-,22+,23+,26?,27-,30+,31+,32-/m0/s1","m_plus_h":"469.4040","m_plus_na":"491.3859","origin_reference":{"doi":"10.1021/np400323u","pmid":24559087,"authors":"Peng, Xing-Rong; Liu, Jie-Qing; Wang, Cui-Fang; Li, Xu-Yang; Shu, Yi; Zhou, Lin; Qiu, Ming-Hua","title":"Hepatoprotective effects of triterpenoids from Ganoderma cochlear","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"4","pages":"737-743"},"origin_organism":{"id":879,"type":"Fungus","genus":"Ganoderma","species":"cochlear","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400323u","structure_smiles":"C[C@@H](C=CC(C)(C)OC)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H][C@](C)(C=CC(C)(C)OC)[C@@]([H])(C)[C@@]1([H])CC[C@@]2(C)C3=CCC4([H])C(C)(C)[C@@]([H])(O)CC[C@]4(C)C3=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=VNZZSZLDWOZUTF-ZAYMEUNYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxy delta-7-steroids","3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cholestane steroids","Cholesterols and derivatives","Cyclic alcohols and derivatives","Delta-7-steroids","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","Triterpenoids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Cholesterol-skeleton","Cholestane-skeleton","14-alpha-methylsteroid","3-beta-hydroxysteroid","Hydroxysteroid","3-hydroxysteroid","3-hydroxy-delta-7-steroid","Steroid","Delta-7-steroid","Cyclic alcohol","Secondary alcohol","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001469","name":"Cholesterols and derivatives","chemont_id":"CHEMONTID:0001469","description":"Compounds containing a 3-hydroxylated cholestane core."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002985","name":"3-hydroxy delta-7-steroids","chemont_id":"CHEMONTID:0002985","description":"3-hydroxy steroids containing a double bond between positions 7 and 8."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003233","name":"3-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003233","description":"Steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004192","name":"14-alpha-methylsteroids","chemont_id":"CHEMONTID:0004192","description":"Steroids substituted at the 14-position with a methyl group in the alpha-configuration."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002984","name":"Delta-7-steroids","chemont_id":"CHEMONTID:0002984","description":"Steroids containing a double bond between positions 7 and 8."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cholestanoid (CHEBI:50401)","steroid (CHEBI:35341)","3beta-hydroxy steroid (CHEBI:36836)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Cholesterol and derivatives (ST0101)","Sterol Lipids (ST)","C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}