{"id":18333,"npaid":"NPA018333","original_name":"Inonotin A","mol_formula":"C15H24O2","mol_weight":"236.3550","exact_mass":"236.1776","inchikey":"KHKPHGFRCLTIRU-QWXWDBDGSA-N","smiles":"C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC(=O)[C@@]2(C)O","cluster_id":237,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h8-10,12-13,17H,5-7H2,1-4H3/t8-,9+,10-,12-,13-,15-/m0/s1","m_plus_h":"237.1849","m_plus_na":"259.1668","origin_reference":{"doi":"10.1016/j.phytochem.2015.08.011","pmid":26307664,"authors":"Isaka, Masahiko; Yangchum, Arunrat; Supothina, Sumalee; Boonpratuang, Thitiya; Choeyklin, Rattaket; Kongsaeree, Palangpon; Prabpai, Samran","title":"Aromadendrane and cyclofarnesane sesquiterpenoids from cultures of the basidiomycete Inonotus sp. BCC 23706","journal":"Phytochemistry","year":2015,"volume":"118","issue":null,"pages":"94-101"},"origin_organism":{"id":249,"type":"Fungus","genus":"Inonotus","species":"sp. BCC 23706","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.phytochem.2015.08.011","structure_smiles":"C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC(=O)[C@@]2(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014657"}],"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@]12CC(=O)[C@@](C)(O)[C@]3([H])CC[C@]([H])(C)[C@]3([H])[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=KHKPHGFRCLTIRU-QWXWDBDGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["5,10-cycloaromadendrane sesquiterpenoids","Acyloins","Alcohols and polyols","Aromadendrane sesquiterpenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Guaianes","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids","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 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.","substituents":["5,10-cycloaromadendrane sesquiterpenoid","Guaiane sesquiterpenoid","Acyloin","Tertiary alcohol","Cyclic alcohol","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003562","name":"5,10-cycloaromadendrane sesquiterpenoids","chemont_id":"CHEMONTID:0003562","description":"Aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001781","name":"Aromadendrane sesquiterpenoids","chemont_id":"CHEMONTID:0001781","description":"Sesquiterpenoids with a structure based on an aromadendrane (a cyclopropa[e]azulene derivative) skeleton. Some aromadendrane sesquiterpenoids are found in essential oils. Certain aromadendrane Sesquiterpenoids from the Leaves of Xylopia brasiliensis were found to possess antifungal activities."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002874","name":"Guaianes","chemont_id":"CHEMONTID:0002874","description":"Sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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":["sesquiterpenoid (CHEBI:26658)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Guaiane sesquiterpenoids (PR010341)","Aromadendrane sesquiterpenoids (PR010343)","Prenol Lipids (PR)","C15 isoprenoids (sesquiterpenes) (PR0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Aromadendrane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}