{"id":13769,"npaid":"NPA013769","original_name":"Nostotrebin 6","mol_formula":"C50H38O10","mol_weight":"798.8440","exact_mass":"798.2465","inchikey":"BIRIZXULSMAMOU-UHFFFAOYSA-N","smiles":"C1=CC(=CC=C1CC2=C(C(=O)C(C2=O)(C3=CC=C(C=C3)O)C4(C(=O)C(=C(C4=O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)O","cluster_id":5000,"node_id":3587,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2","m_plus_h":"799.2538","m_plus_na":"821.2357","origin_reference":{"doi":"10.3109/14756360903213481","pmid":20233015,"authors":"Zelík, Petr; Lukesová, Alena; Cejka, Jan; Budesínský, Milos; Havlícek, Vladimír; Cegan, Alexander; Kopecký, Jirí","title":"Nostotrebin 6, a bis(cyclopentenedione) with cholinesterase inhibitory activity isolated from Nostoc sp. str. Lukesová 27/97","journal":"Journal of Enzyme Inhibition and Medicinal Chemistry","year":2010,"volume":"25","issue":"3","pages":"414-420"},"origin_organism":{"id":54,"type":"Bacterium","genus":"Nostoc","species":"sp.","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3109/14756360903213481","structure_smiles":"C1=CC(=CC=C1CC2=C(C(=O)C(C2=O)(C3=CC=C(C=C3)O)C4(C(=O)C(=C(C4=O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009056"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002650","name":"Diarylheptanoids","chemont_id":"CHEMONTID:0002650","description":"Phenylpropanoids with a structure containing two  aromatic rings joined by a seven carbons (a 1,7-diphenylheptane skeleton) and may have various substituents."},"smiles":"OC1=CC=C(CC2=C(CC3=CC=C(O)C=C3)C(=O)C(C2=O)(C2=CC=C(O)C=C2)C2(C(=O)C(CC3=CC=C(O)C=C3)=C(CC3=CC=C(O)C=C3)C2=O)C2=CC=C(O)C=C2)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=BIRIZXULSMAMOU-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Curcuminoids","Cyclic ketones","Diarylheptanoids","Hydrocarbon derivatives","Ketones","Linear diarylheptanoids","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Stilbenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.","substituents":["Bis-desmethoxycurcumin","Stilbene","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000356","name":"Curcuminoids","chemont_id":"CHEMONTID:0000356","description":"Aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000253","name":"Stilbenes","chemont_id":"CHEMONTID:0000253","description":"Organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["stilbenoid (CHEBI:26776)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diarylheptanoid (CHEBI:78802)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}