{"id":5569,"npaid":"NPA005569","original_name":"Inonotusane B","mol_formula":"C30H50O3","mol_weight":"458.7270","exact_mass":"458.3760","inchikey":"GYYKDEKKJBJCPY-HFOPRFLKSA-N","smiles":"CC(C)(O)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)[C@@H]1O","cluster_id":1099,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22+,23+,24+,25+,28-,29-,30+/m1/s1","m_plus_h":"459.3833","m_plus_na":"481.3652","origin_reference":{"doi":"10.1016/j.fitote.2014.12.005","pmid":25542686,"authors":"Zhao, Fenqin; Mai, Qinqin; Ma, Jianghao; Xu, Mei; Wang, Xue; Cui, Tiantian; Qiu, Feng; Han, Guang","title":"Triterpenoids from Inonotus obliquus and their antitumor activities.","journal":"Fitoterapia","year":2015,"volume":"101","issue":null,"pages":"34-40"},"origin_organism":{"id":127,"type":"Fungus","genus":"Inonotus","species":"obliquus","taxon":{"id":1636,"name":"Inonotus","rank":"genus","taxon_db":"mycobank","external_id":"17854","ncbi_id":40468,"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":"10.1016/j.fitote.2014.12.005","structure_smiles":"CC(C)(O)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013619"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)(O)C1CCC(C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3","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=GYYKDEKKJBJCPY-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["3-hydroxysteroids","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Cyclopentanols","Hydrocarbon derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","Tertiary alcohols","Triterpenoids"],"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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","24-hydroxysteroid","22-hydroxysteroid","Hydroxysteroid","3-hydroxysteroid","Steroid","Cyclopentanol","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003027","name":"3-hydroxysteroids","chemont_id":"CHEMONTID:0003027","description":"Steroids carrying a hydroxyl group at the 3-position of the steroid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002938","name":"Cyclopentanols","chemont_id":"CHEMONTID:0002938","description":"Compounds containing a cyclopentane ring that carries an alcohol group."},{"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/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/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":["3-hydroxy steroid (CHEBI:36834)","cyclopentanols (CHEBI:23495)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}