{"id":25879,"npaid":"NPA025879","original_name":"Bilaid B","mol_formula":"C28H38N4O6","mol_weight":"526.6340","exact_mass":"526.2791","inchikey":"LUVNTPPXXIXEDW-UARRHKHWSA-N","smiles":"CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H38N4O6/c1-16(2)23(26(35)30-22(28(37)38)15-19-10-12-20(33)13-11-19)32-27(36)24(17(3)4)31-25(34)21(29)14-18-8-6-5-7-9-18/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)(H,37,38)/t21-,22+,23-,24+/m0/s1","m_plus_h":"527.2864","m_plus_na":"549.2683","origin_reference":{"doi":"10.1073/pnas.1908662116","pmid":31611414,"authors":"Dekan, Zoltan; Sianati, Setareh; Yousuf, Arsalan; Sutcliffe, Katy J.; Gillis, Alexander; Mallet, Christophe; Singh, Paramjit; Jin, Aihua H.; Wang, Anna M.; Mohammadi, Sarasa A.; Stewart, Michael; Ratnayake, Ranjala; Fontaine, Frank; Lacey, Ernest; Piggott, Andrew M.; Du, Yan P.; Canals, Meritxell; Sessions, Richard B.; Kelly, Eamonn; Capon, Robert J.; Alewood, Paul F.; Christie, MacDonald J.","title":"A tetrapeptide class of biased analgesics from an Australian fungus targets the μ-opioid receptor","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2019,"volume":"116","issue":"44","pages":"22353-22358"},"origin_organism":{"id":9419,"type":"Fungus","genus":"Penicillium","species":"sp. 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atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic 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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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Tripeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}