{"id":17791,"npaid":"NPA017791","original_name":"Erinacerin K","mol_formula":"C25H27NO7","mol_weight":"453.4910","exact_mass":"453.1788","inchikey":"PFCGJFIJZKYTPM-FWAYRLMKSA-N","smiles":"C/C(=C\\CC1=C(C=C2C(=C1O)CN(C2=O)[C@@H](CC3=CC=CC=C3)C(=O)O)O)/CCC(=O)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H27NO7/c1-15(9-11-22(28)33-2)8-10-17-21(27)13-18-19(23(17)29)14-26(24(18)30)20(25(31)32)12-16-6-4-3-5-7-16/h3-8,13,20,27,29H,9-12,14H2,1-2H3,(H,31,32)/b15-8+/t20-/m0/s1","m_plus_h":"454.1861","m_plus_na":"476.1680","origin_reference":{"doi":"10.1021/np5004388","pmid":25565282,"authors":"Wang, Kai; Bao, Li; Qi, Qiuyue; Zhao, Feng; Ma, Ke; Pei, Yunfei; Liu, Hongwei","title":"Erinacerins C-L, isoindolin-1-ones with α-glucosidase inhibitory activity from cultures of the medicinal mushroom hericium erinaceus","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"1","pages":"146-154"},"origin_organism":{"id":551,"type":"Fungus","genus":"Hericium","species":"erinaceus","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np5004388","structure_smiles":"C/C(=C\\CC1=C(C=C2C(=C1O)CN(C2=O)[C@@H](CC3=CC=CC=C3)C(=O)O)O)/CCC(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013651"}],"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":"[H]\\C(CC1=C(O)C=C2C(=O)N(CC2=C1O)[C@@]([H])(CC1=CC=CC=C1)C(O)=O)=C(\\C)CCC(=O)OC","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=PFCGJFIJZKYTPM-FWAYRLMKSA-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","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 phenylalanine and derivatives. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","isoindoles (CHEBI:24897)","amphetamines (CHEBI:35338)","fatty acid methyl ester (CHEBI:4986)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","phenylalanine derivative (CHEBI:25985)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","fatty acid ester (CHEBI:35748)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Isoindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}