{"id":15081,"npaid":"NPA015081","original_name":"Gargalol C","mol_formula":"C28H42O4","mol_weight":"442.6400","exact_mass":"442.3083","inchikey":"OEDKYCMBXKTOPW-RBVIVZJYSA-N","smiles":"CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3=C2C(=O)[C@@H]4[C@]5([C@]3(CCC(C5)O)C)O4)C)O","cluster_id":5294,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,24,29,31H,9-15H2,1-6H3/t17?,18?,19?,20?,24-,25?,26+,27?,28-/m1/s1","m_plus_h":"443.3156","m_plus_na":"465.2975","origin_reference":{"doi":"10.1016/j.tet.2011.05.091","pmid":null,"authors":"Wu, Jing; Choi, Jae-Hoon; Yoshida, Miyuki; Hirai, Hirofumi; Harada, Etsuko; Masuda, Kikuko; Koyama, Tomoyuki; Yazawa, Kazunaga; Noguchi, Keiichi; Nagasawa, Kazuo; Kawagishi, Hirokazu","title":"Osteoclast-forming suppressing compounds, gargalols A, B, and C, from the edible mushroom Grifola gargal","journal":"Tetrahedron","year":2011,"volume":"67","issue":"35","pages":"6576-6581"},"origin_organism":{"id":3146,"type":"Fungus","genus":"Grifola","species":"gargal","taxon":{"id":1522,"name":"Grifola","rank":"genus","taxon_db":"mycobank","external_id":"17697","ncbi_id":5626,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2011.05.091","structure_smiles":"CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3=C2C(=O)[C@@H]4[C@]5([C@]3(CCC(C5)O)C)O4)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0199322"}],"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":"[H]C(C)(C=CC([H])(C)C1([H])CCC2(O)C3=C(CCC12C)[C@]1(C)CCC([H])(O)C[C@]11O[C@]1([H])C3=O)C(C)C","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=OEDKYCMBXKTOPW-RBVIVZJYSA-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":["5,6-epoxysteroids","Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Epoxides","Ergostane steroids","Ethers","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","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 ergostane steroids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid (CHEBI:35341)","epoxide (CHEBI:32955)","cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","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)","organic heterocyclic compound (CHEBI:24532)"],"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"]}}