{"id":15494,"npaid":"NPA015494","original_name":"Brevianamide U","mol_formula":"C21H23N3O4","mol_weight":"381.4320","exact_mass":"381.1689","inchikey":"LCBNOKFBMBJQFX-PTNGSMBKSA-N","smiles":"CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\\3/C(=O)N4CCC(C4(C(=O)N3)O)O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H23N3O4/c1-4-20(2,3)17-13(12-7-5-6-8-14(12)22-17)11-15-18(26)24-10-9-16(25)21(24,28)19(27)23-15/h4-8,11,16,22,25,28H,1,9-10H2,2-3H3,(H,23,27)/b15-11-","m_plus_h":"382.1762","m_plus_na":"404.1581","origin_reference":{"doi":"10.1021/ol302051x","pmid":22963079,"authors":"Song, Fuhang; Liu, Xinru; Guo, Hui; Ren, Biao; Chen, Caixia; Piggott, Andrew M; Yu, Ke; Gao, Hong; Wang, Qian; Liu, Mei; Liu, Xueting; Dai, Huanqin; Zhang, Lixin; Capon, Robert J","title":"Brevianamides with antitubercular potential from a marine-derived isolate of Aspergillus versicolor","journal":"Organic Letters","year":2012,"volume":"14","issue":"18","pages":"4770-4773"},"origin_organism":{"id":64,"type":"Fungus","genus":"Aspergillus","species":"versicolor","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":"10.1021/ol302051x","structure_smiles":"CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\\3/C(=O)N4CCC(C4(C(=O)N3)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011072"}],"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)(C=C)C1=C(\\C=C2/NC(=O)C3(O)C(O)CCN3C2=O)C2=CC=CC=C2N1","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=LCBNOKFBMBJQFX-PTNGSMBKSA-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":["2,5-dioxopiperazines","Alcohols and polyols","Alkanolamines","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Pyrroles","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Substituted pyrroles","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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","piperazinone (CHEBI:46846)","N-alkylpiperazine (CHEBI:46845)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","amino alcohol (CHEBI:22478)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","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"]}}