{"id":31968,"npaid":"NPA031968","original_name":"Carbamidocyclophane V","mol_formula":"C37H53Cl4NO6","mol_weight":"749.6440","exact_mass":"747.2627","inchikey":"VIRGUKOCQNXUQX-KFCUGCEISA-N","smiles":"C[C@H]1CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1","cluster_id":736,"node_id":642,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H53Cl4NO6/c1-22-9-3-5-11-26(14-8-16-33(40)41)35-30(45)20-27(21-31(35)46)36(48-37(42)47)23(2)10-4-6-12-25(13-7-15-32(38)39)34-28(43)18-24(17-22)19-29(34)44/h18-23,25-26,32-33,36,43-46H,3-17H2,1-2H3,(H2,42,47)/t22-,23-,25+,26+,36+/m0/s1","m_plus_h":"748.2700","m_plus_na":"770.2519","origin_reference":{"doi":"10.1016/j.phytochem.2020.112529","pmid":33032099,"authors":"Pérez, Víctor Tena; Ticona, Luis Apaza; Cabanillas, Alfredo H; Corral, Santiago Maderuelo; Perles, Josefina; Valencia, Diego Fernando Rosero; Quintana, Antera Martel; Domenech, Montserrat Ortega; Sánchez, Ángel Rumbero","title":"Antitumoral potential of carbamidocyclophanes and carbamidocylindrofridin A isolated from the cyanobacterium Cylindrospermum stagnale BEA 0605B.","journal":"Phytochemistry","year":2020,"volume":"180","issue":null,"pages":"112529"},"origin_organism":{"id":10513,"type":"Bacterium","genus":"Cylindrospermum","species":"stagnale BEA 0605B","taxon":{"id":430,"name":"Cylindrospermum","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":56106,"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":"10.1016/j.phytochem.2020.112529","structure_smiles":"C[C@H]1CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"C[C@H]1CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(C1)cc2O","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=VIRGUKOCQNXUQX-KFCUGCEISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},"ancestors":[],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. 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