{"id":7823,"npaid":"NPA007823","original_name":"Boydine D","mol_formula":"C31H36N2O8S2","mol_weight":"628.7690","exact_mass":"628.1913","inchikey":"QRBLNDFKPJFNFP-IDYPZPIUSA-N","smiles":"CC=C(C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=C(N4C(=O)[C@@]3(C2)SC)C(=CC=C5)O)SC)O","cluster_id":83,"node_id":78,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3/t17-,18-,22+,24+,26+,30-,31-/m1/s1","m_plus_h":"629.1986","m_plus_na":"651.1805","origin_reference":{"doi":"10.1039/c4ob01494d","pmid":25319640,"authors":"Wu, Qi; Jiang, Nan; Bo Han, Wen; Ning Mei, Ya; Ming Ge, Hui; Kai Guo, Zhi; Seik Weng, Ng; Xiang Tan, Ren","title":"Antibacterial epipolythiodioxopiperazine and unprecedented sesquiterpene from Pseudallescheria boydii, a beetle (coleoptera)-associated fungus","journal":"Organic & Biomolecular Chemistry","year":2014,"volume":"12","issue":"46","pages":"9405-9412"},"origin_organism":{"id":863,"type":"Fungus","genus":"Pseudallescheria","species":"boydii","taxon":{"id":886,"name":"Pseudallescheria","rank":"genus","taxon_db":"mycobank","external_id":"4403","ncbi_id":5596,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":880,"name":"Microascales","rank":"order","taxon_db":"mycobank","external_id":"90484","ncbi_id":5592},{"id":881,"name":"Microascaceae","rank":"family","taxon_db":"mycobank","external_id":"81001","ncbi_id":5593}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c4ob01494d","structure_smiles":"CC=C(C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=C(N4C(=O)[C@@]3(C2)SC)C(=CC=C5)O)SC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013406"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@](C)(C(=O)O[C@@]1([H])C=COC=C2C[C@]3(SC)N(C(=O)[C@@]4(CC5=C(N4C3=O)C(O)=CC=C5)SC)[C@]12[H])[C@@]([H])(O)[C@]([H])(C)C(=O)C(C)=CC","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=QRBLNDFKPJFNFP-IDYPZPIUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002013","name":"Indolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002013","description":"Compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2,5-dioxopiperazines","Acryloyl compounds","Alcohols and polyols","Alpha amino acids and derivatives","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Beta hydroxy acids and derivatives","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Diazinanes","Dioxopiperazines","Enones","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxy acids and derivatives","Indolecarboxylic acids and derivatives","Indoles and derivatives","Ketones","Lactams","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Phenols","Piperazines","Pyrrolidines","Secondary alcohols","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiodioxopiperazines","Thioethers","Thiohemiaminal derivatives","b'-hydroxy-alpha,beta-unsaturated ketones"],"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 indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.","substituents":["Indolecarboxylic acid derivative","Alpha-amino acid or derivatives","Thiodioxopiperazine","2,5-dioxopiperazine","Dioxopiperazine","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","B'-hydroxy-alpha,beta-unsaturated-ketone","N-alkylpiperazine","Fatty acid ester","Beta-hydroxy acid","Fatty acyl","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Piperazine","Hydroxy acid","1,4-diazinane","Beta-hydroxy ketone","Alpha,beta-unsaturated ketone","Tertiary carboxylic acid amide","Pyrrolidine","Enone","Acryloyl-group","Secondary alcohol","Lactam","Ketone","Carboxylic acid ester","Carboxamide group","Oxacycle","Azacycle","Dialkylthioether","Sulfenyl compound","Hemithioaminal","Thioether","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002013","name":"Indolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002013","description":"Compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001732","name":"Thiodioxopiperazines","chemont_id":"CHEMONTID:0001732","description":"Compounds containing a piperazine ring which bears two ketone groups and a sulfanyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003357","name":"N-alkylpiperazines","chemont_id":"CHEMONTID:0003357","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two 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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","thiocarbonyl compound (CHEBI:50492)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","N-alkylpiperazine (CHEBI:46845)","fatty acid ester (CHEBI:35748)","3-hydroxy carboxylic acid (CHEBI:61355)","phenols (CHEBI:33853)","carboxamide (CHEBI:37622)","pyrrolidines (CHEBI:38260)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","organosulfur compound (CHEBI:33261)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","aliphatic sulfide (CHEBI:22327)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indolyl carboxylic acid (CHEBI:46867)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","oxygen molecular entity (CHEBI:25806)","alpha,beta-unsaturated ketone (CHEBI:51721)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","benzenoid aromatic compound (CHEBI:33836)","ketone (CHEBI:17087)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","indoles (CHEBI:24828)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Thiodiketopiperazine alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}