{"id":3814,"npaid":"NPA003814","original_name":"Cyathisterone","mol_formula":"C28H42O2","mol_weight":"410.6420","exact_mass":"410.3185","inchikey":"AGFWEYQAOQMEEO-OPJDNOSMSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC(=O)C4[C@@]3(CCC(=O)C4)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-19,22-25H,9-15H2,1-6H3/b8-7+/t18-,19+,22?,23?,24?,25?,27+,28+/m0/s1","m_plus_h":"411.3258","m_plus_na":"433.3077","origin_reference":{"doi":"10.1016/0031-9422(94)85028-3","pmid":null,"authors":"Nobuo Kawahara, Setsuko Sekita, Motoyoshi Satake","title":"Steroids from Calvatia cyathiformis","journal":"Phytochemistry","year":1994,"volume":"37","issue":"1","pages":"213-215"},"origin_organism":{"id":2261,"type":"Fungus","genus":"Calvatia","species":"cyathiformis","taxon":{"id":1371,"name":"Calvatia","rank":"genus","taxon_db":"mycobank","external_id":"19051","ncbi_id":68761,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(94)85028-3","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC(=O)C4[C@@]3(CCC(=O)C4)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0154894"}],"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)C1CCC2C3=CC(=O)C4CC(=O)CC[C@]4(C)C3CC[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=AGFWEYQAOQMEEO-OPJDNOSMSA-N","subclass":{"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."},"ancestors":["3-oxo delta-7-steroids","3-oxosteroids","6-oxosteroids","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Delta-7-steroids","Ecdysteroids","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Steroids and steroid derivatives"],"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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.","substituents":["Ergosterol-skeleton","Ecdysteroid","3-oxo-delta-7-steroid","3-oxosteroid","Oxosteroid","6-oxosteroid","Delta-7-steroid","Cyclohexenone","Ketone","Cyclic ketone","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Carbonyl group","Organic oxide","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002986","name":"3-oxo delta-7-steroids","chemont_id":"CHEMONTID:0002986","description":"3-oxo steroids containing a double bond between positions 6 and 7."},{"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/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":["ecdysteroid (CHEBI:23897)","6-oxo steroid (CHEBI:36883)","3-oxo Delta(7)-steroid (CHEBI:71598)","steroid (CHEBI:35341)","cyclohexenones (CHEBI:48953)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","3-oxo steroid (CHEBI:47788)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","Ergosterols and C24-methyl derivatives (ST0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}