{"id":6344,"npaid":"NPA006344","original_name":"5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien-3β-d-glucopyranoside","mol_formula":"C34H54O8","mol_weight":"590.7980","exact_mass":"590.3819","inchikey":"CKJZKFPVVUQBMB-AOHVSNAWSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@@]24C=C[C@]5([C@@]3(CC[C@@H](C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24?,25?,26?,27?,28?,29?,30?,31+,32+,33-,34+/m0/s1","m_plus_h":"591.3892","m_plus_na":"613.3711","origin_reference":{"doi":"10.1016/s0031-9422(99)00128-4","pmid":null,"authors":"Bok, Jin Woo; Lermer, Leonard; Chilton, Jeff; Klingeman, Hans G.; Towers, G.H. Neil","title":"Antitumor sterols from the mycelia of Cordyceps sinensis","journal":"Phytochemistry","year":1999,"volume":"51","issue":"7","pages":"891-898"},"origin_organism":{"id":3114,"type":"Fungus","genus":"Cordyceps","species":"sinensis","taxon":{"id":916,"name":"Cordyceps","rank":"genus","taxon_db":"mycobank","external_id":"1240","ncbi_id":45234,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":913,"name":"Cordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504360","ncbi_id":474943}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(99)00128-4","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@@]24C=C[C@]5([C@@]3(CC[C@@H](C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0239284"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CCC2[C@]1(C)CCC1[C@@]3(C)CC[C@@H](C[C@]33OO[C@]21C=C3)OC1OC(CO)C(O)C(O)C1O","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=CKJZKFPVVUQBMB-AOHVSNAWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001013","name":"Steroidal glycosides","chemont_id":"CHEMONTID:0001013","description":"Sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton."},"ancestors":["1,2-dioxanes","Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Chemical entities","Dialkyl peroxides","Dioxanes","Diterpene glycosides","Diterpenoids","Ergostane steroids","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxides","Organic oxygen compounds","Organic peroxides","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Primary alcohols","Secondary alcohols","Steroidal glycosides","Steroids and steroid derivatives","Terpene glycosides"],"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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.","substituents":["Diterpene glycoside","Ergostane-skeleton","Steroidal glycoside","Diterpenoid","Terpene glycoside","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Ortho-dioxane","Oxane","Monosaccharide","Dialkyl peroxide","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Polyol","Acetal","Primary alcohol","Hydrocarbon derivative","Organic oxygen compound","Alcohol","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001013","name":"Steroidal glycosides","chemont_id":"CHEMONTID:0001013","description":"Sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001755","name":"Diterpene glycosides","chemont_id":"CHEMONTID:0001755","description":"Diterpenoids in which an isoprene unit is glycosylated."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001312","name":"1,2-dioxanes","chemont_id":"CHEMONTID:0001312","description":"Organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2."},{"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/C0003951","name":"Dialkyl peroxides","chemont_id":"CHEMONTID:0003951","description":"Organic compounds containing a peroxide group substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpene glycoside (CHEBI:71939)","ergostanoid (CHEBI:50403)","diterpenoid (CHEBI:23849)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","dioxanes (CHEBI:46926)","secondary alcohol (CHEBI:35681)","organic peroxide (CHEBI:25702)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","steroid saponin (CHEBI:61655)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","terpene glycoside (CHEBI:61777)","steroid (CHEBI:35341)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic oxide (CHEBI:25701)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Ergosterols and C24-methyl derivatives (ST0103)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}