{"id":10047,"npaid":"NPA010047","original_name":"Camphoratin F","mol_formula":"C30H44O5","mol_weight":"484.6770","exact_mass":"484.3189","inchikey":"KREJDSDDOCJSGN-VFJZLOOJSA-N","smiles":"C[C@H]1[C@@H]2C[C@@H](C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C)O","cluster_id":882,"node_id":763,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,24+,29+,30-/m1/s1","m_plus_h":"485.3262","m_plus_na":"507.3081","origin_reference":{"doi":"10.1021/np1002143","pmid":21028898,"authors":"Wu, Shwu-Jen; Leu, Yann-Lii; Chen, Chou-Hsiung; Chao, Chih-Hua; Shen, De-Yang; Chan, Hsiu-Hui; Lee, E-Jian; Wu, Tian-Shung; Wang, Yea-Hwey; Shen, Yuh-Chiang; Qian, Keduo; Bastow, Kenneth F.; Lee, Kuo-Hsiung","title":"Camphoratins A-J, potent cytotoxic and anti-inflammatory triterpenoids from the fruiting body of Taiwanofungus camphoratus","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"11","pages":"1756-1762"},"origin_organism":{"id":999,"type":"Fungus","genus":"Taiwanofungus","species":"camphoratus","taxon":{"id":1577,"name":"Taiwanofungus","rank":"genus","taxon_db":"mycobank","external_id":"532851","ncbi_id":320360,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np1002143","structure_smiles":"C[C@H]1[C@@H]2C[C@@H](C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009534"}],"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":"COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O","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=KREJDSDDOCJSGN-VFJZLOOJSA-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":["11-oxosteroids","3-oxo-5-alpha-steroids","3-oxosteroids","7-alpha-hydroxysteroids","7-hydroxysteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Ergostane steroids","Ergosterols and derivatives","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","Monohydroxy bile acids, alcohols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Secondary alcohols","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 monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.","substituents":["Ergosterol-skeleton","Ergostane-skeleton","Monohydroxy bile acid, alcohol, or derivatives","3-oxosteroid","Hydroxysteroid","11-oxosteroid","Oxosteroid","7-alpha-hydroxysteroid","7-hydroxysteroid","3-oxo-5-alpha-steroid","Cyclohexenone","Methyl ester","Secondary alcohol","Ketone","Carboxylic acid ester","Cyclic ketone","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Carbonyl group","Organooxygen compound","Organic oxide","Alcohol","Organic oxygen compound","Hydrocarbon derivative","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"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."}],"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/C0003239","name":"7-alpha-hydroxysteroids","chemont_id":"CHEMONTID:0003239","description":"Steroids carrying a alpha-hydroxyl group at the 7-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003245","name":"3-oxo-5-alpha-steroids","chemont_id":"CHEMONTID:0003245","description":"5-alpha-steroids carrying a C=O group at the 3-position of the steroid skeleton."},{"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/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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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":[{"source":"CHEBI","source_id":"CHEBI:70305","annotations":["bile acid"]}],"predicted_chebi_terms":["ergostanoid (CHEBI:50403)","7alpha-hydroxy steroid (CHEBI:36843)","3-oxo steroid (CHEBI:47788)","11-oxo steroid (CHEBI:47787)","cyclohexenones (CHEBI:48953)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","bile acid (CHEBI:3098)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","7-hydroxy steroid (CHEBI:36844)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"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":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}