{"id":29043,"npaid":"NPA029043","original_name":"Lodopyridone C","mol_formula":"C23H21ClN4O5S2","mol_weight":"533.0310","exact_mass":"532.0642","inchikey":"WQBSEOMVTBWGGL-UHFFFAOYSA-N","smiles":"COC1=C(C2=CSC(C3=NC4=C(C=C3)C=C(Cl)C=C4)=N2)N(C)C(C(=O)NCCO)=C(S(C)=O)C1=O","cluster_id":4377,"node_id":3218,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H21ClN4O5S2/c1-28-17(20(33-2)19(30)21(35(3)32)18(28)22(31)25-8-9-29)16-11-34-23(27-16)15-6-4-12-10-13(24)5-7-14(12)26-15/h4-7,10-11,29H,8-9H2,1-3H3,(H,25,31)","m_plus_h":"533.0715","m_plus_na":"555.0534","origin_reference":{"doi":"10.1016/j.bmcl.2017.05.035","pmid":28539221,"authors":"Le TC, Yim CY, Park S, Katila N, Yang I, Song MC, Yoon YJ, Choi DY, Choi H, Nam SJ, Fenical W","title":"Lodopyridones B and C from a marine sediment-derived bacterium Saccharomonospora sp.","journal":"Bioorganic and Medicinal Chemistry Letters","year":2017,"volume":"27","issue":"14","pages":"3123-3126"},"origin_organism":{"id":5766,"type":"Bacterium","genus":"Saccharomonospora","species":"sp. CNQ-490","taxon":{"id":239,"name":"Saccharomonospora","rank":"genus","taxon_db":"lpsn","external_id":"516525","ncbi_id":1851,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2017.05.035","structure_smiles":"COC1=C(C2=CSC(C3=NC4=C(C=C3)C=C(Cl)C=C4)=N2)N(C)C(C(=O)NCCO)=C(S(C)=O)C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016638"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"COC1=C(N(C)C(C(=O)NCCO)=C(C1=O)S(C)=O)c1csc(n1)-c1ccc2cc(Cl)ccc2n1","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=WQBSEOMVTBWGGL-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004403","name":"Haloquinolines","chemont_id":"CHEMONTID:0004403","description":"Compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom."},"ancestors":["1,2-aminoalcohols","2,4-disubstituted thiazoles","2-heteroaryl carboxamides","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Amines","Aryl chlorides","Aryl halides","Azacyclic compounds","Azoles","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chloroquinolines","Cyclic ketones","Dihydropyridines","Ethers","Haloquinolines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Ketones","N-acylethanolamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary alcohols","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Quinolines and derivatives","Secondary carboxylic acid amides","Sulfinyl compounds","Sulfoxides","Thiazoles","Vinylogous amides"],"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 chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.","substituents":["Chloroquinoline","Pyridine carboxylic acid or derivatives","2-heteroaryl carboxamide","N-acylethanolamine","Dihydropyridine","Alkyl aryl ether","2,4-disubstituted 1,3-thiazole","Benzenoid","Pyridine","Hydropyridine","Aryl halide","Aryl chloride","Heteroaromatic compound","Vinylogous amide","Thiazole","Azole","Cyclic ketone","Sulfoxide","Secondary carboxylic acid amide","Carboxamide group","Azacycle","Sulfinyl compound","Ether","Carboxylic acid derivative","Alkanolamine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004008","name":"Chloroquinolines","chemont_id":"CHEMONTID:0004008","description":"Compounds containing a quinoline moiety, which carries one or more chlorine atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001145","name":"N-acylethanolamines","chemont_id":"CHEMONTID:0001145","description":"Compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000367","name":"Dihydropyridines","chemont_id":"CHEMONTID:0000367","description":"Compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds."},{"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/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000491","name":"Sulfoxides","chemont_id":"CHEMONTID:0000491","description":"Compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H)."},{"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/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/C0003130","name":"Sulfinyl compounds","chemont_id":"CHEMONTID:0003130","description":"Organic compounds containing a sulfinyl group with the general formula RS(=O)R' (R = organyl, R' = any atom but O)."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","N-acylethanolamine (CHEBI:52640)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","dihydropyridine (CHEBI:50075)","aromatic ether (CHEBI:35618)","thiazoles (CHEBI:48901)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enamine (CHEBI:47989)","sulfoxide (CHEBI:35813)","cyclic ketone (CHEBI:3992)","sulfinic acid derivative (CHEBI:37784)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinolines (CHEBI:26513)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","amino alcohol (CHEBI:22478)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","azole (CHEBI:68452)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organosulfur compound (CHEBI:33261)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}