{"id":22119,"npaid":"NPA022119","original_name":"Nigriterpene E","mol_formula":"C15H22O2","mol_weight":"234.3390","exact_mass":"234.1620","inchikey":"WXHOVSPTBDPGDA-SPWCGHHHSA-N","smiles":"C[C@H]1CCCC2=C[C@H]([C@@H](C[C@]12C)C(=C)C=O)O","cluster_id":6829,"node_id":4719,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3/t11-,13-,14+,15+/m0/s1","m_plus_h":"235.1693","m_plus_na":"257.1512","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00249","pmid":28055210,"authors":"Chang, Jung-Chun; Hsiao, George; Lin, Ruo-Kai; Kuo, Yueh-Hsiung; Ju, Yu-Min; Lee, Tzong-Huei","title":"Bioactive constituents from the termite nest-derived medicinal fungus Xylaria nigripes","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"1","pages":"38-44"},"origin_organism":{"id":7091,"type":"Fungus","genus":"Xylaria","species":"nigripes","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00249","structure_smiles":"C[C@H]1CCCC2=C[C@H]([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":"NP0016038"}],"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@]1(C)CCCC2=C[C@@]([H])(O)[C@@]([H])(C[C@]12C)C(=C)C=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=WXHOVSPTBDPGDA-SPWCGHHHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Aldehydes","Alpha,beta-unsaturated aldehydes","Alpha,beta-unsaturated carbonyl compounds","Carbonyl compounds","Chemical entities","Enals","Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","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","Enal","Alpha,beta-unsaturated aldehyde","Secondary alcohol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","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/C0002436","name":"Enals","chemont_id":"CHEMONTID:0002436","description":"An alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enal (CHEBI:51688)","secondary alcohol (CHEBI:35681)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","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)","alpha,beta-unsaturated aldehyde (CHEBI:51718)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","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"]}}