{"id":3056,"npaid":"NPA003056","original_name":"Caerulomycin I","mol_formula":"C13H13N3O3","mol_weight":"259.2650","exact_mass":"259.0957","inchikey":"JYJANIYSNABJRT-UHFFFAOYSA-N","smiles":"COC1=CC(=NC(=C1)C(=O)NOC)C2=CC=CC=N2","cluster_id":1743,"node_id":208,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H13N3O3/c1-18-9-7-11(10-5-3-4-6-14-10)15-12(8-9)13(17)16-19-2/h3-8H,1-2H3,(H,16,17)","m_plus_h":"260.1030","m_plus_na":"282.0849","origin_reference":{"doi":"10.1021/np200258h","pmid":21770434,"authors":"Fu, Peng; Wang, Shuxia; Hong, Kui; Li, Xia; Liu, Peipei; Wang, Yi; Zhu, Weiming","title":"Cytotoxic bipyridines from the marine-derived actinomycete Actinoalloteichus cyanogriseus WH1-2216-6","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"8","pages":"1751-1756"},"origin_organism":{"id":1920,"type":"Bacterium","genus":"Actinoalloteichus","species":"cyanogriseus WH1-2216-6","taxon":{"id":226,"name":"Actinoalloteichus","rank":"genus","taxon_db":"lpsn","external_id":"515028","ncbi_id":65496,"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":"10.1021/np200258h","structure_smiles":"COC1=CC(=NC(=C1)C(=O)NOC)C2=CC=CC=N2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010195"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"CONC(=O)C1=CC(OC)=CC(=N1)C1=CC=CC=N1","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=JYJANIYSNABJRT-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000326","name":"Bipyridines and oligopyridines","chemont_id":"CHEMONTID:0000326","description":"Organic compounds containing two pyridine rings linked to each other."},"ancestors":["Alkyl aryl ethers","Azacyclic compounds","Bipyridines and oligopyridines","Carboxylic acids and derivatives","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridinecarboxamides","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives"],"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 bipyridines and oligopyridines. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:69228","annotations":["aromatic ether","pyridine alkaloid","bipyridines","pyridinecarboxamide"]}],"predicted_chebi_terms":["phosphoramide (CHEBI:17102)","pyrimidinecarboxamide (CHEBI:48438)","aromatic ether (CHEBI:35618)","organic aromatic compound (CHEBI:33659)","organooxygen compound (CHEBI:36963)","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)","bipyridines (CHEBI:50511)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}