{"id":14,"npaid":"NPA000014","original_name":"Falconensone A","mol_formula":"C21H26O2","mol_weight":"310.4370","exact_mass":"310.1933","inchikey":"AFQJAHRYMBYSMO-DMGGBYGVSA-N","smiles":"C[C@@H]1CC(=C(C1=O)C)/C=C(\\C)/C=C/C=C/C=C/C=C(\\C)/C(=O)C","cluster_id":14,"node_id":14,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O2/c1-15(13-20-14-17(3)21(23)18(20)4)11-9-7-6-8-10-12-16(2)19(5)22/h6-13,17H,14H2,1-5H3/b7-6+,10-8+,11-9+,15-13+,16-12+/t17-/m1/s1","m_plus_h":"311.2006","m_plus_na":"333.1825","origin_reference":{"doi":"10.1248/bpb.23.748","pmid":10864029,"authors":"Takahashi, N; Kubo, Y; Iwahori, A; Kawai, K I; Fukui, T","title":"Induction of apoptosis in the human promyelocytic leukemia cell line HL60 by falconensone A and its derivatives, new polyenes","journal":"Biological and Pharmaceutical Bulletin","year":2000,"volume":"23","issue":"6","pages":"748-754"},"origin_organism":{"id":14,"type":"Fungus","genus":"Emericella","species":"falconensis","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/bpb.23.748","structure_smiles":"C[C@@H]1CC(=C(C1=O)C)/C=C(\\C)/C=C/C=C/C=C/C=C(\\C)/C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003315"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"C[C@@H]1CC(\\C=C(/C)\\C=C\\C=C\\C=C\\C=C(/C)C(C)=O)=C(C)C1=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=AFQJAHRYMBYSMO-DMGGBYGVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},"ancestors":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Carbonyl compounds","Chemical entities","Cyclic ketones","Enones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.","substituents":["Alpha-branched alpha,beta-unsaturated-ketone","Enone","Acryloyl-group","Cyclic ketone","Ketone","Organic oxide","Hydrocarbon derivative","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003131","name":"Alpha,beta-unsaturated carbonyl compounds","chemont_id":"CHEMONTID:0003131","description":"Carbonyl compounds with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003672","name":"Alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003672","description":"Ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","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 ketone (CHEBI:51721)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}