{"id":8857,"npaid":"NPA008857","original_name":"Polyporoid C","mol_formula":"C28H46O7","mol_weight":"494.6690","exact_mass":"494.3244","inchikey":"RVRAYMBCPTYQKZ-UFOPSCFWSA-N","smiles":"CC(C)C(C)C[C@H]([C@@](C)([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O","cluster_id":912,"node_id":754,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)24-22(32)13-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,4)16(17)7-8-26(24,28)5/h10,14-16,18,20-24,30-35H,7-9,11-13H2,1-6H3/t15?,16-,18-,20+,21-,22-,23+,24-,25+,26+,27-,28+/m0/s1","m_plus_h":"495.3317","m_plus_na":"517.3136","origin_reference":{"doi":"10.1016/j.bmcl.2008.04.008","pmid":18439824,"authors":"Sun, Yi; Yasukawa, Ken","title":"New anti-inflammatory ergostane-type ecdysteroids from the sclerotium of Polyporus umbellatus","journal":"Bioorganic and Medicinal Chemistry Letters","year":2008,"volume":"18","issue":"11","pages":"3417-3420"},"origin_organism":{"id":989,"type":"Fungus","genus":"Polyporus","species":"umbellatus","taxon":{"id":1567,"name":"Polyporus","rank":"genus","taxon_db":"mycobank","external_id":"18334","ncbi_id":5637,"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":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2008.04.008","structure_smiles":"CC(C)C(C)C[C@H]([C@@](C)([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007721"}],"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(C)C[C@@H](O)[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[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=RVRAYMBCPTYQKZ-UFOPSCFWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001445","name":"Bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0001445","description":"Organic compounds containing an alcohol or acid derivative of cholic acid."},"ancestors":["14-hydroxysteroids","16-beta-hydroxysteroids","16-hydroxysteroids","3-beta-hydroxysteroids","3-hydroxy delta-7-steroids","3-hydroxysteroids","6-oxosteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Delta-7-steroids","Ecdysteroids","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Polyols","Secondary alcohols","Steroids and steroid derivatives","Tertiary alcohols"],"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 hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.","substituents":["Hexahydroxy bile acid, alcohol, or derivatives","Ergosterol-skeleton","Ergostane-skeleton","Ecdysteroid","Hydroxy bile acid, alcohol, or derivatives","22-hydroxysteroid","20-hydroxysteroid","3-hydroxy-delta-7-steroid","3-hydroxysteroid","6-oxosteroid","2-hydroxysteroid","14-hydroxysteroid","Hydroxysteroid","Oxosteroid","16-beta-hydroxysteroid","16-hydroxysteroid","3-beta-hydroxysteroid","Delta-7-steroid","Cyclohexenone","Cyclic alcohol","Tertiary alcohol","Ketone","Secondary alcohol","Polyol","Carbonyl group","Alcohol","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Organic oxide","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002194","name":"Hydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0002194","description":"Bile acids, alcohols or derivatives bearing at least hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001403","name":"Ergosterols and derivatives","chemont_id":"CHEMONTID:0001403","description":"Steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004813","name":"Ecdysteroids","chemont_id":"CHEMONTID:0004813","description":"Polyhydroxylated oxosteroids possessing a cyclopentano-perhydro-phenantrene with beta side-chain at C-17, which is the product of terpene biosynthesis through mevalonic acid, cholesterol and related sterols. Ecdysteroids are found in certain plants and animals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003249","name":"6-oxosteroids","chemont_id":"CHEMONTID:0003249","description":"Steroid derivatives carrying a C=O group at the 6-position of the steroid skeleton."},{"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/C0003231","name":"16-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003231","description":"Hydroxysteroids carrying a beta-hydroxyl group at the 16-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004495","name":"14-hydroxysteroids","chemont_id":"CHEMONTID:0004495","description":"Steroids carrying a hydroxyl group at the 14-position of the steroid backbone."},{"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/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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":["ergostanoid (CHEBI:50403)","ecdysteroid (CHEBI:23897)","6-oxo steroid (CHEBI:36883)","steroid (CHEBI:35341)","3beta-hydroxy steroid (CHEBI:36836)","16beta-hydroxy steroid (CHEBI:17354)","14-hydroxy steroid (CHEBI:36860)","cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","16-hydroxy steroid (CHEBI:36840)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","alcohol (CHEBI:30879)","bile acid (CHEBI:3098)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Ergosterols and C24-methyl derivatives (ST0103)","Sterol Lipids (ST)","Bile acids and derivatives (ST04)"]},"npclassifier":{"isglycoside":false,"class_results":["Ecdysteroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}