{"id":9727,"npaid":"NPA009727","original_name":"Butyl lucidenate E2","mol_formula":"C33H48O8","mol_weight":"572.7390","exact_mass":"572.3349","inchikey":"GEKHMMSACYDGPN-ODXCNMBOSA-N","smiles":"CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H48O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22-23,29,36H,9-17H2,1-8H3/t18-,20-,22?,23+,29-,31+,32+,33+/m1/s1","m_plus_h":"573.3422","m_plus_na":"595.3241","origin_reference":{"doi":"10.1016/j.bmcl.2012.12.066","pmid":23357630,"authors":"Tung, Nguyen The; Cuong, To Dao; Hung, Tran Manh; Lee, Jeong Hyung; Woo, Mi Hee; Choi, Jae Sue; Kim, Jaewang; Ryu, Sung Ho; Min, Byung Sun","title":"Inhibitory effect on NO production of triterpenes from the fruiting bodies of Ganoderma lucidum","journal":"Bioorganic and Medicinal Chemistry Letters","year":2013,"volume":"23","issue":"5","pages":"1428-1432"},"origin_organism":{"id":159,"type":"Fungus","genus":"Ganoderma","species":"lucidum","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.bmcl.2012.12.066","structure_smiles":"CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011471"}],"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":"CCCCOC(=O)CC[C@@H](C)[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)C1CC3=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=GEKHMMSACYDGPN-ODXCNMBOSA-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-oxosteroids","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 and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Monohydroxy bile acids, alcohols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Secondary alcohols","Steroid esters","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","Monohydroxy bile acid, alcohol, or derivatives","Hydroxy bile acid, alcohol, or derivatives","Bile acid, alcohol, or derivatives","Steroid ester","14-alpha-methylsteroid","7-oxosteroid","3-beta-hydroxysteroid","Oxosteroid","15-oxosteroid","11-oxosteroid","Hydroxysteroid","3-hydroxysteroid","Steroid","Cyclohexenone","Alpha-acyloxy ketone","Fatty acid ester","Fatty acyl","Dicarboxylic acid or derivatives","Cyclic alcohol","Secondary alcohol","Ketone","Carboxylic acid ester","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","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/C0000260","name":"Monohydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0000260","description":"Bile acids, alcohols or any of their derivatives bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001691","name":"Steroid esters","chemont_id":"CHEMONTID:0001691","description":"Compounds containing a steroid moiety which bears a carboxylic acid ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003244","name":"7-oxosteroids","chemont_id":"CHEMONTID:0003244","description":"Steroid derivatives carrying a C=O group at the 7-position of the steroid skeleton."},{"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/C0003059","name":"11-oxosteroids","chemont_id":"CHEMONTID:0003059","description":"Steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. 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/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/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/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/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":["bile acid (CHEBI:3098)","steroid ester (CHEBI:47880)","7-oxo steroid (CHEBI:47789)","3beta-hydroxy steroid (CHEBI:36836)","steroid (CHEBI:35341)","11-oxo steroid (CHEBI:47787)","fatty acid ester (CHEBI:35748)","cyclohexenones (CHEBI:48953)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","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)","organooxygen compound (CHEBI:36963)","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 esters (FA07)","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"]}}