{"id":16488,"npaid":"NPA016488","original_name":"Deacetylcytochalasin C","mol_formula":"C28H35NO5","mol_weight":"465.5900","exact_mass":"465.2515","inchikey":"AOIKFORBJLUJGZ-DCUUNKSGSA-N","smiles":"C[C@H]1C/C=C\\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\\[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O","cluster_id":57,"node_id":53,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16,20-24,30-31,34H,9,15H2,1-4H3,(H,29,33)/b12-8-,14-13-/t16-,20-,21-,22+,23-,24+,27+,28+/m0/s1","m_plus_h":"466.2588","m_plus_na":"488.2407","origin_reference":{"doi":"10.1021/np990331t","pmid":null,"authors":"Fujii, Yuzo; Tani, Hiroko; Ichinoe, Masakatsu; Nakajima, Hiromitsu","title":"Zygosporin D and Two New Cytochalasins Produced by the Fungus Metarrhizium anisopliae","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"1","pages":"132-135"},"origin_organism":{"id":615,"type":"Fungus","genus":"Metarhizium","species":"anisopliae","taxon":{"id":947,"name":"Metarhizium","rank":"genus","taxon_db":"mycobank","external_id":"8912","ncbi_id":5529,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np990331t","structure_smiles":"C[C@H]1C/C=C\\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\\[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0167727"}],"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":"[H]\\C1=C([H])\\[C@@]2([H])[C@]([H])(O)C(C)=C(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@@]23[C@]([H])(O)\\C([H])=C([H])/[C@@](C)(O)C(=O)[C@@]([H])(C)C1","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=AOIKFORBJLUJGZ-DCUUNKSGSA-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":["Acyloins","Alcohols and polyols","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolines","Secondary alcohols","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)","benzenes (CHEBI:22712)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","pyrroline (CHEBI:23763)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","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)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alcohol (CHEBI:30879)","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)"]}}