{"id":34975,"npaid":"NPA034975","original_name":"Caldorazole","mol_formula":"C38H51N3O3S2","mol_weight":"661.9780","exact_mass":"661.3372","inchikey":"OYFUBVBYQFMRRL-DOFRIWDKSA-N","smiles":"C=CCC/C=C/CC/C(C)=C/C1=CSC(CCCC(=O)CCC2=CSC(CC/C=C/CC/C=C/C=C/CNC(=O)C(=C)OC)=N2)=N1","cluster_id":10022,"node_id":6687,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H51N3O3S2/c1-5-6-7-8-14-17-21-31(2)28-34-30-46-37(41-34)24-20-22-35(42)26-25-33-29-45-36(40-33)23-18-15-12-10-9-11-13-16-19-27-39-38(43)32(3)44-4/h5,8,11-16,19,28-30H,1,3,6-7,9-10,17-18,20-27H2,2,4H3,(H,39,43)/b13-11+,14-8+,15-12+,19-16+,31-28+","m_plus_h":"662.3445","m_plus_na":"684.3264","origin_reference":{"doi":"10.1021/acs.orglett.2c01566","pmid":35713373,"authors":"Ohno, Osamu; Iwasaki, Arihiro; Same, Kyouhei; Kudo, Chihiro; Aida, Erika; Sugiura, Kazuya; Sumimoto, Shimpei; Teruya, Toshiaki; Tashiro, Etsu; Simizu, Siro; Matsuno, Kenji; Imoto, Masaya; Suenaga, Kiyotake","title":"Isolation of Caldorazole, a Thiazole-Containing Polyketide with Selective Cytotoxicity under Glucose-Restricted Conditions.","journal":"Organic Letters","year":2022,"volume":"24","issue":"25","pages":"4547-4551"},"origin_organism":{"id":10901,"type":"Bacterium","genus":"Caldora","species":"sp.","taxon":{"id":476,"name":"Caldora","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1702237,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.2c01566","structure_smiles":"C=CCC/C=C/CC/C(C)=C/C1=CSC(CCCC(=O)CCC2=CSC(CC/C=C/CC/C=C/C=C/CNC(=O)C(=C)OC)=N2)=N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"COC(=C)C(=O)NC\\C=C\\C=C\\CC\\C=C\\CCC1=NC(CCC(=O)CCCC2=NC(\\C=C(/C)CC\\C=C\\CCC=C)=CS2)=CS1","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=OYFUBVBYQFMRRL-DOFRIWDKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},"ancestors":["2,4-disubstituted thiazoles","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothioic acids and derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides","Sulfenyl compounds","Thiazoles"],"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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.","substituents":["2,4-disubstituted 1,3-thiazole","Heteroaromatic compound","Secondary carboxylic acid amide","Ketone","Carboxamide group","Azacycle","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","thiazoles (CHEBI:48901)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}