{"id":7845,"npaid":"NPA007845","original_name":"(12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one","mol_formula":"C28H40O5","mol_weight":"456.6230","exact_mass":"456.2876","inchikey":"FRSKOLKLHJBWOV-QCRCLYHDSA-N","smiles":"C[C@H]1[C@@H]([C@H](OC1(C)C)[C@@H](C)[C@H]2C[C@H](C3=C4C=CC5=CC(=O)CC[C@@]5([C@H]4C[C@H]([C@]23C)O)C)O)O","cluster_id":2164,"node_id":163,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1","m_plus_h":"457.2949","m_plus_na":"479.2768","origin_reference":{"doi":"10.1080/10286020.2014.951925","pmid":25465923,"authors":"Guo, Hua; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai","title":"One new ergostane-type steroid and three new phthalide derivatives from cultures of the basidiomycete Albatrellus confluens","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"2","pages":"107-113"},"origin_organism":{"id":1160,"type":"Fungus","genus":"Albatrellus","species":"confluens","taxon":{"id":1490,"name":"Albatrellus","rank":"genus","taxon_db":"mycobank","external_id":"17035","ncbi_id":68750,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2014.951925","structure_smiles":"C[C@H]1[C@@H]([C@H](OC1(C)C)[C@@H](C)[C@H]2C[C@H](C3=C4C=CC5=CC(=O)CC[C@@]5([C@H]4C[C@H]([C@]23C)O)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013542"}],"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@@]1([H])C[C@@]([H])(O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)[C@@]1([H])OC(C)(C)[C@@]([H])(C)[C@]1([H])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=FRSKOLKLHJBWOV-QCRCLYHDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001013","name":"Steroidal glycosides","chemont_id":"CHEMONTID:0001013","description":"Sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton."},"ancestors":["12-beta-hydroxysteroids","12-hydroxysteroids","3-oxosteroids","Alcohols and polyols","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxosteroids","Secondary alcohols","Steroidal glycosides","Steroids and steroid derivatives","Tetrahydrofurans"],"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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.","substituents":["Steroidal glycoside","23-hydroxysteroid","12-beta-hydroxysteroid","Oxosteroid","Hydroxysteroid","15-hydroxysteroid","12-hydroxysteroid","3-oxosteroid","Glycosyl compound","C-glycosyl compound","Cyclohexenone","Tetrahydrofuran","Cyclic alcohol","Cyclic ketone","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001013","name":"Steroidal glycosides","chemont_id":"CHEMONTID:0001013","description":"Sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003026","name":"3-oxosteroids","chemont_id":"CHEMONTID:0003026","description":"Steroid derivatives carrying a C=O group at the 3-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003243","name":"12-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003243","description":"Hydroxysteroids carrying a beta-hydroxyl group at the 12-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["3-oxo steroid (CHEBI:47788)","12beta-hydroxy steroid (CHEBI:36847)","C-glycosyl compound (CHEBI:20857)","cyclohexenones (CHEBI:48953)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","steroid saponin (CHEBI:61655)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","oxo steroid (CHEBI:35789)","hydroxy steroid (CHEBI:35350)","12-hydroxy steroid (CHEBI:36845)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}