{"id":10328,"npaid":"NPA010328","original_name":"Guignarderemophilane B","mol_formula":"C15H22O3","mol_weight":"250.3380","exact_mass":"250.1569","inchikey":"OCZNKZTZGZPZCU-MGZPQWHJSA-N","smiles":"C[C@H]1C[C@H]([C@H](C2=CC(=O)[C@H](C[C@]12C)C(=C)C)O)O","cluster_id":1261,"node_id":1069,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)5-13(17)14(18)11(15)6-12(10)16/h6,9-10,13-14,17-18H,1,5,7H2,2-4H3/t9-,10+,13+,14-,15+/m0/s1","m_plus_h":"251.1642","m_plus_na":"273.1461","origin_reference":{"doi":"10.1021/np5009027","pmid":26241103,"authors":"Liu, Yunbao; Li, Yong; Qu, Jing; Ma, Shuanggang; Zang, Caixia; Zhang, Yutian; Yu, Shishan","title":"Eremophilane Sesquiterpenes and Polyketones Produced by an Endophytic Guignardia Fungus from the Toxic Plant Gelsemium elegans","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"9","pages":"2149-2154"},"origin_organism":{"id":633,"type":"Fungus","genus":"Guignardia","species":"mangiferae","taxon":{"id":754,"name":"Guignardia","rank":"genus","taxon_db":"mycobank","external_id":"2147","ncbi_id":55180,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":748,"name":"Botryosphaeriales","rank":"order","taxon_db":"mycobank","external_id":"501513","ncbi_id":451869},{"id":749,"name":"Botryosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80530","ncbi_id":45131}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np5009027","structure_smiles":"C[C@H]1C[C@H]([C@H](C2=CC(=O)[C@H](C[C@]12C)C(=C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014523"}],"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":"C[C@H]1C[C@@H](O)[C@@H](O)C2=CC(=O)[C@H](C[C@]12C)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=OCZNKZTZGZPZCU-MGZPQWHJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1,2-diols","Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.","substituents":["Eremophilane sesquiterpenoid","Cyclohexenone","Cyclic alcohol","Cyclic ketone","Secondary alcohol","Ketone","1,2-diol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003655","name":"Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","chemont_id":"CHEMONTID:0003655","description":"Sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5."},"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/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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","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)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Eremophilane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}