{"id":10066,"npaid":"NPA010066","original_name":"Oxepinamide F","mol_formula":"C23H25N3O4","mol_weight":"407.4700","exact_mass":"407.1845","inchikey":"HFZOLZVOTSSKSM-WSZRMNBISA-N","smiles":"CC[C@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](CC2=CC=CC=C2)C(=O)N1","cluster_id":3315,"node_id":2511,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H25N3O4/c1-4-15(2)18-19-25-21-23(29-3,12-8-9-13-30-21)22(28)26(19)17(20(27)24-18)14-16-10-6-5-7-11-16/h5-13,15,17H,4,14H2,1-3H3,(H,24,27)/t15-,17-,23+/m0/s1","m_plus_h":"408.1918","m_plus_na":"430.1737","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":"CC[C@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](CC2=CC=CC=C2)C(=O)N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002208"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC[C@@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](CC2=CC=CC=C2)C(=O)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=HFZOLZVOTSSKSM-LPXYKDPNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazines","Ethers","Hydrocarbon derivatives","Hydropyrimidines","Imidoesters","Lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Propargyl-type 1,3-dipolar organic compounds","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary carboxylic acid amides","Tertiary amines","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.","substituents":["Alpha-amino acid or derivatives","Pyrimidone","Monocyclic benzene moiety","Hydropyrimidine","1,2,5,6-tetrahydropyrimidine","Pyrimidine","Benzenoid","Tertiary carboxylic acid amide","Carboxamide group","Imido ester","Lactam","Tertiary amine","Secondary carboxylic acid amide","Dialkyl ether","Ether","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Hydrocarbon derivative","Amine","Organic oxygen compound","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organic oxide","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002452","name":"Tertiary amines","chemont_id":"CHEMONTID:0002452","description":"Amines having the nitrogen atom linked to exactly three hydrocarbyl groups."},{"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/C0000499","name":"Imidoesters","chemont_id":"CHEMONTID:0000499","description":"Organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\\\", where R=organyl group, R'-R\\\"= H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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":["pyrimidone (CHEBI:38337)","pyrimidines (CHEBI:39447)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","tertiary amine (CHEBI:32876)","lactam (CHEBI:24995)","organonitrogen compound (CHEBI:35352)","oxoacid derivative (CHEBI:33241)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Other indole diketopiperazine alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}