{"id":2390,"npaid":"NPA002390","original_name":"Pseudonocardian A","mol_formula":"C18H18N2O5","mol_weight":"342.3510","exact_mass":"342.1216","inchikey":"SYJMTTDAMXRJRO-ZWKOTPCHSA-N","smiles":"CC1=CC(=O)N(C2=C1C(=O)C3=C4[C@]2(C[C@](N4C(=O)C=C3C)(C)O)O)C","cluster_id":1429,"node_id":1188,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H18N2O5/c1-8-5-10(21)19(4)15-12(8)14(23)13-9(2)6-11(22)20-16(13)18(15,25)7-17(20,3)24/h5-6,24-25H,7H2,1-4H3/t17-,18+/m0/s1","m_plus_h":"343.1289","m_plus_na":"365.1108","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":1592,"type":"Bacterium","genus":"Pseudonocardia","species":"sp. SCSIO 01299","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)N(C2=C1C(=O)C3=C4[C@]2(C[C@](N4C(=O)C=C3C)(C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010288"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CN1C(=O)C=C(C)C2=C1[C@]1(O)C[C@](C)(O)N3C1=C(C(C)=CC3=O)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=SYJMTTDAMXRJRO-ZWKOTPCHSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkanolamines","Amines","Aryl ketones","Azacyclic compounds","Carbonyl compounds","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Indoles and derivatives","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","Tertiary alcohols","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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.","substituents":["Indole or derivatives","Aryl ketone","Pyridinone","Methylpyridine","Pyridine","Tertiary alcohol","Heteroaromatic compound","Vinylogous amide","Ketone","Lactam","Alkanolamine","Azacycle","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Alcohol","Organic nitrogen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}