{"id":677,"npaid":"NPA000677","original_name":"Deoxynyboqionone","mol_formula":"C15H12N2O4","mol_weight":"284.2710","exact_mass":"284.0797","inchikey":"KJYPAIRTXRKKHG-UHFFFAOYSA-N","smiles":"CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C","cluster_id":494,"node_id":443,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H12N2O4/c1-6-4-8(18)16-12-10(6)14(20)11-7(2)5-9(19)17(3)13(11)15(12)21/h4-5H,1-3H3,(H,16,18)","m_plus_h":"285.0870","m_plus_na":"307.0689","origin_reference":{"doi":"10.3390/md9081428","pmid":21892356,"authors":"Li, Sumei; Tian, Xinpeng; Niu, Siwen; Zhang, Wenjun; Chen, Yuchan; Zhang, Haibo; Yang, Xianwen; Zhang, Weimin; Li, Wenjun; Zhang, Si; Ju, Jianhua; Zhang, Changsheng","title":"Pseudonocardians A-C, new diazaanthraquinone derivatives from a deap-sea actinomycete Pseudonocardia sp. SCSIO 01299","journal":"Marine Drugs","year":2011,"volume":"9","issue":"8","pages":"1428-1439"},"origin_organism":{"id":556,"type":"Bacterium","genus":"Pseudonocardia","species":"sp.","taxon":{"id":238,"name":"Pseudonocardia","rank":"genus","taxon_db":"lpsn","external_id":"516421","ncbi_id":1847,"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":"10.3390/md9081428","structure_smiles":"CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010287"}],"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":"CN1C(=O)C=C(C)C2=C1C(=O)C1=C(C(C)=CC(=O)N1)C2=O","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=KJYPAIRTXRKKHG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002570","name":"Quinoline quinones","chemont_id":"CHEMONTID:0002570","description":"Quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"ancestors":["Aryl ketones","Azacyclic compounds","Carbonyl compounds","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Ketones","Lactams","Methylpyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridines and derivatives","Pyridinones","Quinoline quinones","Quinolines and derivatives","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 quinoline quinones. These are quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.","substituents":["Quinoline quinone","Aryl ketone","Pyridinone","Methylpyridine","Pyridine","Vinylogous amide","Heteroaromatic compound","Lactam","Ketone","Azacycle","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002570","name":"Quinoline quinones","chemont_id":"CHEMONTID:0002570","description":"Quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","pyridone (CHEBI:38183)","methylpyridines (CHEBI:25340)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","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)","quinolone (CHEBI:23765)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","nitrogen molecular entity (CHEBI:51143)","quinolines (CHEBI:26513)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}