{"id":29042,"npaid":"NPA029042","original_name":"Lodopyridone B","mol_formula":"C25H23ClN4O5S2","mol_weight":"559.0690","exact_mass":"558.0798","inchikey":"DMBVXTUIDKZYER-UHFFFAOYSA-N","smiles":"COC1=C(C2=CSC(C3=NC4=C(C=C3)C=C(Cl)C=C4)=N2)N(C)C(C(=O)NCCOC(C)=O)=C(SC)C1=O","cluster_id":4377,"node_id":3218,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H23ClN4O5S2/c1-13(31)35-10-9-27-24(33)20-23(36-4)21(32)22(34-3)19(30(20)2)18-12-37-25(29-18)17-7-5-14-11-15(26)6-8-16(14)28-17/h5-8,11-12H,9-10H2,1-4H3,(H,27,33)","m_plus_h":"559.0871","m_plus_na":"581.0690","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)NCCOC(C)=O)=C(SC)C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016637"}],"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)NCCOC(C)=O)=C(SC)C1=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=DMBVXTUIDKZYER-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":["2,4-disubstituted thiazoles","2-heteroaryl carboxamides","Alkyl aryl ethers","Alkylarylthioethers","Aryl chlorides","Aryl halides","Aryl thioethers","Azacyclic compounds","Azoles","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroquinolines","Cyclic ketones","Dihydropyridines","Ethers","Haloquinolines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Ketones","Monocarboxylic acids and derivatives","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","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Quinolines and derivatives","Secondary carboxylic acid amides","Sulfenyl compounds","Thiazoles","Thioethers","Vinylogous amides","Vinylogous thioesters"],"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","Aryl thioether","Alkylarylthioether","Dihydropyridine","Alkyl aryl ether","2,4-disubstituted 1,3-thiazole","Vinylogous thioester","Benzenoid","Pyridine","Hydropyridine","Aryl halide","Aryl chloride","Heteroaromatic compound","Vinylogous amide","Thiazole","Azole","Cyclic ketone","Secondary carboxylic acid amide","Carboxylic acid ester","Carboxamide group","Azacycle","Sulfenyl compound","Thioether","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","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/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/C0003863","name":"Alkylarylthioethers","chemont_id":"CHEMONTID:0003863","description":"Organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl 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/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/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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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)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","dihydropyridine (CHEBI:50075)","aryl sulfide (CHEBI:35683)","aromatic ether (CHEBI:35618)","thiazoles (CHEBI:48901)","organosulfur compound (CHEBI:33261)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enamine (CHEBI:47989)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinolines (CHEBI:26513)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","azole (CHEBI:68452)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}