{"id":8330,"npaid":"NPA008330","original_name":"Ganoderic acid GS-3","mol_formula":"C32H46O8","mol_weight":"558.7120","exact_mass":"558.3193","inchikey":"BVQKWBKBNWFWQI-JQHOPTAZSA-N","smiles":"C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H46O8/c1-16(10-9-11-17(2)28(38)39)19-14-23(36)32(8)24-20(34)15-21-29(4,5)22(35)12-13-30(21,6)25(24)26(37)27(31(19,32)7)40-18(3)33/h11,16,19-22,27,34-35H,9-10,12-15H2,1-8H3,(H,38,39)/b17-11+/t16-,19-,20+,21+,22+,27-,30+,31+,32+/m1/s1","m_plus_h":"559.3266","m_plus_na":"581.3085","origin_reference":{"doi":"10.1248/cpb.57.1076","pmid":19801861,"authors":"Sato, Naoto; Zhang, Qun; Ma, Chao-Mei; Hattori, Masao","title":"Anti-human immunodeficiency virus-1 protease activity of new lanostane-type triterpenoids from Ganoderma sinense","journal":"Chemical and Pharmaceutical Bulletin","year":2009,"volume":"57","issue":"10","pages":"1076-1080"},"origin_organism":{"id":881,"type":"Fungus","genus":"Ganoderma","species":"sinense","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":"10.1248/cpb.57.1076","structure_smiles":"C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008790"}],"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](CC\\C=C(/C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O","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=BVQKWBKBNWFWQI-JQHOPTAZSA-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","14-alpha-methylsteroids","3-beta-hydroxysteroids","3-hydroxysteroids","7-alpha-hydroxysteroids","7-hydroxysteroids","Alcohols and polyols","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","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","Dicarboxylic acids and derivatives","Dihydroxy bile acids, alcohols and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxy fatty acids","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid acids","Steroid esters","Steroids and steroid derivatives","Triterpenoids","Unsaturated fatty acids"],"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 have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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":["cholanoid (CHEBI:36078)","steroid ester (CHEBI:47880)","steroid acid (CHEBI:47891)","11-oxo steroid (CHEBI:47787)","steroid (CHEBI:35341)","3beta-hydroxy steroid (CHEBI:36836)","7alpha-hydroxy steroid (CHEBI:36843)","medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","cyclohexenones (CHEBI:48953)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","organic hydroxy compound (CHEBI:33822)","secondary alcohol (CHEBI:35681)","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)","bile acid (CHEBI:3098)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","7-hydroxy steroid (CHEBI:36844)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","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)","Steryl esters (ST0102)","Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","C30 isoprenoids (triterpenes) (PR0106)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}