{"id":17048,"npaid":"NPA017048","original_name":"Cysfluoretin","mol_formula":"C25H27NO8S","mol_weight":"501.5570","exact_mass":"501.1457","inchikey":"XSTMCEQPHBSFEK-UHFFFAOYSA-N","smiles":"CC(=O)NC(CSCC1=CC(=C2C(=C1)CC3=C2C(=C4C(=O)CCC(C4=C3O)OC)O)OC)C(=O)O","cluster_id":5774,"node_id":4074,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)","m_plus_h":"502.1530","m_plus_na":"524.1349","origin_reference":{"doi":"10.7164/antibiotics.46.1471","pmid":8226325,"authors":"AOYAMA, TAKAYUKI; ZHAO, WENJIE; KOJIMA, FUKIKO; MURAOKA, YASUHIKO; NAGANAWA, HIROSHI; TAKEUHI, TOMIO; AOYAGI, TAKAAKI","title":"Cysfluoretin, a new inhibitor of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"9","pages":"1471-1474"},"origin_organism":{"id":1993,"type":"Bacterium","genus":"Streptomyces","species":"sp. MI384-DF12","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1471","structure_smiles":"CC(=O)NC(CSCC1=CC(=C2C(=C1)CC3=C2C(=C4C(=O)CCC(C4=C3O)OC)O)OC)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022809"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"smiles":"COC1CCC(=O)C2=C(O)C3=C(CC4=CC(CSCC(NC(C)=O)C(O)=O)=CC(OC)=C34)C(O)=C12","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=XSTMCEQPHBSFEK-UHFFFAOYSA-N","subclass":null,"ancestors":["Acetamides","Alkyl aryl ethers","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cysteine and derivatives","Dialkyl ethers","Dialkylthioethers","Ethers","Fluorenes","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Phenol ethers","Phenols","Secondary carboxylic acid amides","Sulfenyl compounds","Tetralins","Thioethers","Vinylogous acids"],"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 fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.","substituents":["N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Fluorene","Cysteine or derivatives","Alpha-amino acid or derivatives","Tetralin","Phenol ether","Anisole","Aryl ketone","Aryl alkyl ketone","Alkyl aryl ether","Phenol","Acetamide","Vinylogous acid","Ketone","Carboxamide group","Secondary carboxylic acid amide","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Dialkylthioether","Sulfenyl compound","Monocarboxylic acid or derivatives","Thioether","Organic oxide","Carbonyl group","Hydrocarbon derivative","Organic nitrogen compound","Organic oxygen compound","Organosulfur compound","Organonitrogen compound","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","cysteine derivative (CHEBI:23509)","tetralins (CHEBI:36786)","methoxybenzene (CHEBI:51683)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","organosulfur compound (CHEBI:33261)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","aliphatic sulfide (CHEBI:22327)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","fluorenes (CHEBI:24059)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}