{"id":3779,"npaid":"NPA003779","original_name":"(3R,4S,5S,17R,20R)-3,17,20-trihydroxy-4-methylpregn-8-en-7-one","mol_formula":"C22H34O4","mol_weight":"362.5100","exact_mass":"362.2457","inchikey":"MHAYDOHKEQXCEG-GLVQIBCTSA-N","smiles":"C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2CC[C@]4([C@H]3CC[C@@]4([C@@H](C)O)O)C)C)O","cluster_id":2048,"node_id":1640,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H34O4/c1-12-16-11-18(25)19-14(20(16,3)8-7-17(12)24)5-9-21(4)15(19)6-10-22(21,26)13(2)23/h12-13,15-17,23-24,26H,5-11H2,1-4H3/t12-,13+,15-,16-,17+,20+,21-,22-/m0/s1","m_plus_h":"363.2530","m_plus_na":"385.2349","origin_reference":{"doi":"10.1021/np100216k","pmid":20583752,"authors":"Wu, Xiuli; Lin, Sheng; Zhu, Chenggen; Yue, Zhenggang; Yu, Yang; Zhao, Feng; Liu, Bo; Dai, Jungui; Shi, Jiangong","title":"Homo- and Heptanor-sterols and tremulane sesquiterpenes from cultures of Phellinus igniarius","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"7","pages":"1294-1300"},"origin_organism":{"id":817,"type":"Fungus","genus":"Phellinus","species":"igniarius","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np100216k","structure_smiles":"C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2CC[C@]4([C@H]3CC[C@@]4([C@@H](C)O)O)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009323"}],"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":"C[C@@H](O)[C@@]1(O)CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=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=MHAYDOHKEQXCEG-GLVQIBCTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003568","name":"Androstane steroids","chemont_id":"CHEMONTID:0003568","description":"Steroids with a structure based on the 19-carbon androstane skeleton."},"ancestors":["17-hydroxysteroids","3-alpha-hydroxysteroids","3-hydroxysteroids","7-oxosteroids","Alcohols and polyols","Androgens and derivatives","Androstane steroids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","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 androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.","substituents":["20-hydroxysteroid","Androgen-skeleton","3-hydroxysteroid","Hydroxysteroid","Oxosteroid","3-alpha-hydroxysteroid","17-hydroxysteroid","7-oxosteroid","Cyclohexenone","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Ketone","Organooxygen compound","Alcohol","Organic oxide","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001467","name":"Androgens and derivatives","chemont_id":"CHEMONTID:0001467","description":"3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003232","name":"3-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003232","description":"Steroids carrying a alpha-hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003236","name":"17-hydroxysteroids","chemont_id":"CHEMONTID:0003236","description":"Steroids carrying a hydroxyl group at the 17-position of the steroid backbone."},{"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/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":["7-oxo steroid (CHEBI:47789)","3alpha-hydroxy steroid (CHEBI:36835)","17-hydroxy steroid (CHEBI:36838)","cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","3-hydroxy steroid (CHEBI:36834)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","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)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","androstanoid (CHEBI:50402)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","C19 steroids (androgens) and derivatives (ST0202)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}