{"id":28211,"npaid":"NPA028211","original_name":"Ganoleucoin Y","mol_formula":"C36H50O12","mol_weight":"674.7840","exact_mass":"674.3302","inchikey":"LOMAZNWIDBIYLW-UXLUFUOLSA-N","smiles":"CC(=CCC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H50O12/c1-18(9-8-10-19(2)31(45)46)20-13-24(39)36(7)27-21(37)14-22-33(4,28(27)29(43)30(44)35(20,36)6)12-11-23(38)34(22,5)17-48-26(42)16-32(3,47)15-25(40)41/h10,18,20,22-23,30,38,44,47H,8-9,11-17H2,1-7H3,(H,40,41)(H,45,46)/t18-,20-,22-,23+,30-,32+,33+,34-,35+,36+/m1/s1","m_plus_h":"675.3375","m_plus_na":"697.3194","origin_reference":{"doi":"10.1016/j.fitote.2018.08.009","pmid":30145334,"authors":"Zhang, Jinjin; Ma, Ke; Han, Junjie; Wang, Kai; Chen, Hongyu; Bao, Li; Liu, Li; Xiong, Weiping; Zhang, Yaodong; Huang, Ying; Liu, Hongwei","title":"Eight new triterpenoids with inhibitory activity against HMG-CoA reductase from the medical mushroom Ganoderma leucocontextum collected in Tibetan plateau","journal":"Fitoterapia","year":2018,"volume":"130","issue":null,"pages":"79-88"},"origin_organism":{"id":404,"type":"Fungus","genus":"Ganoderma","species":"leucocontextum","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":"10.1016/j.fitote.2018.08.009","structure_smiles":"CC(=CCC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H]1CC3=O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018638"}],"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":"C[C@H](CCC=C(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H]1CC3=O","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=LOMAZNWIDBIYLW-UXLUFUOLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["11-oxosteroids","12-beta-hydroxysteroids","12-hydroxysteroids","14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxysteroids","7-oxosteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid acids","Steroids and steroid derivatives","Tertiary alcohols","Tricarboxylic acids and derivatives","Trihydroxy bile acids, alcohols and 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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["bile acid (CHEBI:3098)","steroid acid (CHEBI:47891)","7-oxo steroid (CHEBI:47789)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","12beta-hydroxy steroid (CHEBI:36847)","11-oxo steroid (CHEBI:47787)","carbonyl compound (CHEBI:36586)","cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","12-hydroxy steroid (CHEBI:36845)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","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"]}}