{"id":25803,"npaid":"NPA025803","original_name":"Curtachalasin O","mol_formula":"C30H35NO7","mol_weight":"521.6100","exact_mass":"521.2414","inchikey":"NZCTUXDSROTKOV-RSPPTQNKSA-N","smiles":"CC(=O)O[C@@H]1[C@H]2[C@H](C=C3C(=O)C(C)=C(C)[C@H]4[C@H](CC5=CC=CC=C5)NC(=O)[C@]314)C[C@H](C)[C@@](O)(C(C)=O)[C@@H]2O","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H35NO7/c1-14-11-20-13-21-25(34)16(3)15(2)24-22(12-19-9-7-6-8-10-19)31-28(36)29(21,24)27(38-18(5)33)23(20)26(35)30(14,37)17(4)32/h6-10,13-14,20,22-24,26-27,35,37H,11-12H2,1-5H3,(H,31,36)/t14-,20-,22-,23-,24-,26+,27+,29-,30+/m0/s1","m_plus_h":"522.2487","m_plus_na":"544.2306","origin_reference":{"doi":"10.1039/c9ob01552c","pmid":31408074,"authors":"Wang, Wen-Xuan; Cheng, Gui-Guang; Li, Zheng-Hui; Ai, Hong-Lian; He, Juan; Li, Jing; Feng, Tao; Liu, Ji-Kai","title":"Curtachalasins, immunosuppressive agents from the endophytic fungus: Xylaria cf. curta","journal":"Organic & Biomolecular Chemistry","year":2019,"volume":"17","issue":"34","pages":"7985-7994"},"origin_organism":{"id":9376,"type":"Fungus","genus":"Xylaria","species":"cf. curta","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c9ob01552c","structure_smiles":"CC(=O)O[C@@H]1[C@H]2[C@H](C=C3C(=O)C(C)=C(C)[C@H]4[C@H](CC5=CC=CC=C5)NC(=O)[C@]314)C[C@H](C)[C@@](O)(C(C)=O)[C@@H]2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020355"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"C[C@H]1C[C@H]2C=C3C(=O)C(C)=C(C)[C@H]4[C@H](CC5=CC=CC=C5)NC(=O)[C@@]34[C@H](OC(C)=O)[C@@H]2[C@@H](O)[C@]1(O)C(C)=O","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=NZCTUXDSROTKOV-RSPPTQNKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["1,2-diols","Alcohols and polyols","Alpha-hydroxy ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lactams","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides","Tertiary alcohols"],"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 isoindolones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoindoles (CHEBI:24897)","cyclohexenones (CHEBI:48953)","pyrrolidin-2-ones (CHEBI:74223)","benzenes (CHEBI:22712)","tertiary alcohol (CHEBI:26878)","ketone (CHEBI:17087)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","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)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","cyclic ketone (CHEBI:3992)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","benzenoid aromatic compound (CHEBI:33836)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cytochalasan alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}