{"id":8926,"npaid":"NPA008926","original_name":"Oxepinamide D","mol_formula":"C19H17N3O4","mol_weight":"351.3620","exact_mass":"351.1219","inchikey":"LTIOSJQYEGEEHY-BLVKFPJESA-N","smiles":"C[C@@H]1C(=O)N[C@@](C2=NC3=C(C=CC=CO3)C(=O)N12)(CC4=CC=CC=C4)O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H17N3O4/c1-12-15(23)21-19(25,11-13-7-3-2-4-8-13)18-20-16-14(17(24)22(12)18)9-5-6-10-26-16/h2-10,12,25H,11H2,1H3,(H,21,23)/t12-,19+/m1/s1","m_plus_h":"352.1292","m_plus_na":"374.1111","origin_reference":{"doi":"10.1002/ejoc.201000812","pmid":null,"authors":"Lu, Xin-Hua; Shi, Qing-Wen; Zheng, Zhi-Hui; Ke, Ai-Bing; Zhang, Hua; Huo, Chang-Hong; Ma, Ying; Ren, Xiao; Li, Ye-Ying; Lin, Jie; Jiang, Qin; Gu, Yu-Cheng; Kiyota, Hiromasa; 2010, ; puniceus', 'Oxepinamides: Novel Liver X Receptor Agonists from Aspergillus; Chemistry</i>, <i>European Journal of Organic; vol.,","title":"Oxepinamides: Novel Liver X Receptor Agonists from Aspergillus puniceus","journal":"European Journal of Organic Chemistry","year":2011,"volume":"2011","issue":"4","pages":"802-807"},"origin_organism":{"id":3418,"type":"Fungus","genus":"Aspergillus","species":"puniceus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201000812","structure_smiles":"C[C@@H]1C(=O)N[C@@](C2=NC3=C(C=CC=CO3)C(=O)N12)(CC4=CC=CC=C4)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002242"},{"external_db_name":"npmrd","external_db_code":"NP0040956"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001346","name":"Diazines","chemont_id":"CHEMONTID:0001346","description":"Organic compounds containing a five-member heterocyclic compound with five nitrogen atoms, and two nitrogen atoms at positions 1 and 2 (Pyridazines), 1 and 3 (Pyrimidines), or 1 and 4 (Pyrazines)."},"smiles":"C[C@H]1N2C(=O)C3=C(OC=CC=C3)N=C2[C@@](O)(CC2=CC=CC=C2)NC1=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=LTIOSJQYEGEEHY-BLVKFPJESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000075","name":"Pyrimidines and pyrimidine derivatives","chemont_id":"CHEMONTID:0000075","description":"Compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms."},"ancestors":["Alkanolamines","Amines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary carboxylic acid amides","Vinylogous esters"],"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 pyrimidones. 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Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester 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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pyrimidone (CHEBI:38337)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Other indole diketopiperazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Peptide alkaloids"]}}