{"id":7452,"npaid":"NPA007452","original_name":"AT2433-A5","mol_formula":"C21H12ClN3O2","mol_weight":"373.7990","exact_mass":"373.0618","inchikey":"BPZVYXQGAYYXGA-UHFFFAOYSA-N","smiles":"CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=CC=CC=C6N5","cluster_id":3259,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3","m_plus_h":"374.0691","m_plus_na":"396.0510","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00429","pmid":26091285,"authors":"Shaaban, Khaled A.; Elshahawi, Sherif I.; Wang, Xiachang; Horn, Jamie; Kharel, Madan K.; Leggas, Markos; Thorson, Jon S.","title":"Cytotoxic Indolocarbazoles from Actinomadura melliaura ATCC 39691","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"7","pages":"1723-1729"},"origin_organism":{"id":733,"type":"Bacterium","genus":"Actinomadura","species":"melliaura ATCC 39691","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00429","structure_smiles":"CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=CC=CC=C6N5","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014296"}],"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":"CN1C(=O)c2c(C1=O)c1c3cccc(Cl)c3[nH]c1c1[nH]c3ccccc3c21","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=BPZVYXQGAYYXGA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"ancestors":["Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbazoles","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolocarbazoles","Isoindoles and derivatives","Isoindolines","Isoindolones","N-substituted carboxylic acid imides","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","Phthalimides","Pyrroles","Pyrrolo[2,3-a]carbazoles","Pyrrolocarbazoles","Pyrroloindoles"],"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 indolocarbazoles. 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Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004749","name":"Phthalimides","chemont_id":"CHEMONTID:0004749","description":"Aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001658","name":"N-substituted carboxylic acid imides","chemont_id":"CHEMONTID:0001658","description":"Compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbazole (CHEBI:3391)","pyrroloindole (CHEBI:48133)","phthalimides (CHEBI:82851)","indoles (CHEBI:24828)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","dicarboximide (CHEBI:35356)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","isoindoles (CHEBI:24897)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}