{"id":23521,"npaid":"NPA023521","original_name":"(+)-1,2-didehydro-9-hydroxy-aristlone","mol_formula":"C15H20O2","mol_weight":"232.3230","exact_mass":"232.1463","inchikey":"VRXRXQBGHXYMBN-KAKFMGRLSA-N","smiles":"C[C@H]1CC=CC2=C(C(=O)[C@H]3[C@@H]([C@]12C)C3(C)C)O","cluster_id":7184,"node_id":3987,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O2/c1-8-6-5-7-9-11(16)12(17)10-13(14(10,2)3)15(8,9)4/h5,7-8,10,13,16H,6H2,1-4H3/t8-,10-,13+,15+/m0/s1","m_plus_h":"233.1536","m_plus_na":"255.1355","origin_reference":{"doi":"10.1016/j.phytochem.2016.03.014","pmid":27066716,"authors":"Lee, Jong-Soo; Maarisit, Wilmar; Abdjul, Delfly B.; Yamazaki, Hiroyuki; Takahashi, Ohgi; Kirikoshi, Ryota; Kanno, Syu-Ichi; Namikoshi, Michio","title":"Structures and biological activities of triterpenes and sesquiterpenes obtained from Russula lepida","journal":"Phytochemistry","year":2016,"volume":"127","issue":null,"pages":"63-68"},"origin_organism":{"id":975,"type":"Fungus","genus":"Russula","species":"lepida","taxon":{"id":1506,"name":"Russula","rank":"genus","taxon_db":"mycobank","external_id":"18493","ncbi_id":5402,"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":1504,"name":"Russulaceae","rank":"family","taxon_db":"mycobank","external_id":"81358","ncbi_id":5401}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2016.03.014","structure_smiles":"C[C@H]1CC=CC2=C(C(=O)[C@H]3[C@@H]([C@]12C)C3(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015345"}],"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":"[H][C@]12C(=O)C(O)=C3C=CC[C@]([H])(C)[C@@]3(C)[C@@]1([H])C2(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=VRXRXQBGHXYMBN-KAKFMGRLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Aristolane sesquiterpenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Enols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids"],"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 aristolane sesquiterpenoids. These are sesquiterpenoids with a structure based on the aristolane skeleton. Aristolanes arise from the C6,C11 cyclization of the bicyclic eremophilane skeleton.","substituents":["Aristolane sesquiterpenoid","Cyclohexenone","Ketone","Enol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003565","name":"Aristolane sesquiterpenoids","chemont_id":"CHEMONTID:0003565","description":"Sesquiterpenoids with a structure based on the aristolane skeleton. Aristolanes arise from the C6,C11 cyclization of the bicyclic eremophilane skeleton."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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":["cyclohexenones (CHEBI:48953)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","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)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Aristolane sesquiterpenoids (PR010327)","Prenol Lipids (PR)","C15 isoprenoids (sesquiterpenes) (PR0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Aristolane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}