{"id":17113,"npaid":"NPA017113","original_name":"Enokipodin C","mol_formula":"C15H20O4","mol_weight":"264.3210","exact_mass":"264.1362","inchikey":"DHKFEYFQGRWJNR-VHDGCEQUSA-N","smiles":"CC1=C(C=C2C(=C1)O[C@@]3(C[C@H]([C@]2(C3(C)C)C)O)O)O","cluster_id":5792,"node_id":428,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O4/c1-8-5-11-9(6-10(8)16)14(4)12(17)7-15(18,19-11)13(14,2)3/h5-6,12,16-18H,7H2,1-4H3/t12-,14+,15-/m1/s1","m_plus_h":"265.1435","m_plus_na":"287.1254","origin_reference":{"doi":"10.1021/np000593r","pmid":11473426,"authors":"Ishikawa; Fukushi; Yamaji; Tahara; Takahashi","title":"Antimicrobial cuparene-type sesquiterpenes, enokipodins C and D, from a mycelial culture of Flammulina velutipes","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"7","pages":"932-934"},"origin_organism":{"id":156,"type":"Fungus","genus":"Flammulina","species":"velutipes","taxon":{"id":1402,"name":"Flammulina","rank":"genus","taxon_db":"mycobank","external_id":"17601","ncbi_id":38944,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1400,"name":"Physalacriaceae","rank":"family","taxon_db":"mycobank","external_id":"81165","ncbi_id":862241}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000593r","structure_smiles":"CC1=C(C=C2C(=C1)O[C@@]3(C[C@H]([C@]2(C3(C)C)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003769"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC1=C(O)C=C2C(O[C@]3(O)C[C@@H](O)[C@@]2(C)C3(C)C)=C1","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=DHKFEYFQGRWJNR-VHDGCEQUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Benzopyrans","Chemical entities","Cyclic alcohols and derivatives","Ethers","Hemiacetals","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.","substituents":["1-benzopyran","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Cyclic alcohol","Secondary alcohol","Hemiacetal","Oxacycle","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","1-benzopyran (CHEBI:38443)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Cuparane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}