{"id":20002,"npaid":"NPA020002","original_name":"Diaporthichalasin","mol_formula":"C32H41NO4","mol_weight":"503.6830","exact_mass":"503.3036","inchikey":"AEKBQYOSHUYACR-LSRUSGMUSA-N","smiles":"C[C@H]1CC[C@@H]2[C@@H]3[C@H](C(=C[C@]2(C1)C)C)[C@@]4(C=C([C@@H]([C@@H]5[C@@]4(C3=O)C(=O)N[C@]5(CC6=CC=C(C=C6)O)O)C)C)C","cluster_id":6369,"node_id":3957,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1","m_plus_h":"504.3109","m_plus_na":"526.2928","origin_reference":{"doi":"10.1016/j.tetlet.2006.11.102","pmid":null,"authors":"Pornpakakul, Surachai; Roengsumran, Sophon; Deechangvipart, Suchon; Petsom, Amorn; Muangsin, Nongnuch; Ngamrojnavanich, Nattaya; Sriubolmas, Nongluksna; Chaichit, Narongsak; Ohta, Tomihisa","title":"Diaporthichalasin, a novel CYP3A4 inhibitor from an endophytic Diaporthe sp","journal":"Tetrahedron Letters","year":2007,"volume":"48","issue":"4","pages":"651-655"},"origin_organism":{"id":31,"type":"Fungus","genus":"Diaporthe","species":"sp.","taxon":{"id":1088,"name":"Diaporthe","rank":"genus","taxon_db":"mycobank","external_id":"1497","ncbi_id":36922,"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":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1087,"name":"Diaporthaceae","rank":"family","taxon_db":"mycobank","external_id":"80691","ncbi_id":767018}]}},"syntheses":["10.1002/asia.201201230"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2006.11.102","structure_smiles":"C[C@H]1CC[C@@H]2[C@@H]3[C@H](C(=C[C@]2(C1)C)C)[C@@]4(C=C([C@@H]([C@@H]5[C@@]4(C3=O)C(=O)N[C@]5(CC6=CC=C(C=C6)O)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0193045"}],"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]1CC[C@@H]2[C@@H]3[C@H](C(C)=C[C@@]2(C)C1)[C@]1(C)C=C(C)[C@H](C)[C@H]2[C@](O)(CC4=CC=C(O)C=C4)NC(=O)[C@@]12C3=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=AEKBQYOSHUYACR-LSRUSGMUSA-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-hydroxy-2-unsubstituted benzenoids","Alkanolamines","Amines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary carboxylic acid amides"],"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. These are aromatic polycyclic compounds that an isoindole bearing a ketone.","substituents":["Isoindolone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Pyrrolidone","2-pyrrolidone","Benzenoid","Pyrrolidine","Secondary carboxylic acid amide","Lactam","Ketone","Carboxamide group","Alkanolamine","Carboxylic acid derivative","Azacycle","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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":["phenols (CHEBI:33853)","pyrrolidin-2-ones (CHEBI:74223)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoindoles (CHEBI:24897)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["3-Decalinoyltetramic acids","Cytochalasan alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides","Polyketides"],"superclass_results":["Cyclic polyketides","Pseudoalkaloids (transamidation)"]}}