{"id":8760,"npaid":"NPA008760","original_name":"Chlorizidine A","mol_formula":"C18H10Cl4N2O3","mol_weight":"444.1010","exact_mass":"441.9446","inchikey":"PNWJMZXCEYWQFJ-JTQLQIEISA-N","smiles":"C1CC2=CC(=C(N2[C@@H]1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl","cluster_id":3706,"node_id":2787,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H10Cl4N2O3/c19-8-3-6-1-2-10(23(6)16(8)21)14-12(25)4-7-11-5-9(20)17(22)24(11)18(27)13(7)15(14)26/h3-5,10,25-26H,1-2H2/t10-/m0/s1","m_plus_h":"442.9519","m_plus_na":"464.9338","origin_reference":{"doi":"10.1021/ol303374e","pmid":23405849,"authors":"Alvarez-Mico, Xavier; Jensen, Paul R.; Fenical, William; Hughes, Chambers C.","title":"Chlorizidine, a cytotoxic 5H-pyrrolo[2,1-a]isoindol-5-one-containing alkaloid from a marine Streptomyces sp","journal":"Organic Letters","year":2013,"volume":"15","issue":"5","pages":"988-991"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":["10.1021/acs.orglett.7b01090"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol303374e","structure_smiles":"C1CC2=CC(=C(N2[C@@H]1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001172"},{"external_db_name":"npmrd","external_db_code":"NP0011496"}],"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":"OC1=C([C@@H]2CCC3=CC(Cl)=C(Cl)N23)C(O)=C2C(=O)N3C(Cl)=C(Cl)C=C3C2=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=PNWJMZXCEYWQFJ-JTQLQIEISA-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","1-hydroxy-4-unsubstituted benzenoids","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrroles","Pyrrolizines","Substituted pyrroles","Vinylogous acids"],"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":["pyrrolizines (CHEBI:38522)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoindoles (CHEBI:24897)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrolizidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}