{"id":8035,"npaid":"NPA008035","original_name":"Indimicin E","mol_formula":"C23H21Cl2N3","mol_weight":"410.3480","exact_mass":"409.1113","inchikey":"CMOISPAWONHXEH-QHCPKHFHSA-N","smiles":"C[C@@]1(CN(C2=C1C=C(C=C2)Cl)C)C3=CN(C=C3C4=CNC5=C4C=C(C=C5)Cl)C","cluster_id":3497,"node_id":2635,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H21Cl2N3/c1-23(13-28(3)22-7-5-15(25)9-19(22)23)20-12-27(2)11-18(20)17-10-26-21-6-4-14(24)8-16(17)21/h4-12,26H,13H2,1-3H3/t23-/m0/s1","m_plus_h":"410.1186","m_plus_na":"432.1005","origin_reference":{"doi":"10.1021/np500362p","pmid":25069084,"authors":"Zhang, Wenjun; Ma, Liang; Li, Sumei; Liu, Zhong; Chen, Yuchan; Zhang, Haibo; Zhang, Guangtao; Zhang, Qingbo; Tian, Xinpeng; Yuan, Chengshan; Zhang, Si; Zhang, Weimin; Zhang, Changsheng","title":"Indimicins A-E, bisindole alkaloids from the deep-sea-derived Streptomyces sp. SCSIO 03032","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"8","pages":"1887-1892"},"origin_organism":{"id":1182,"type":"Bacterium","genus":"Streptomyces","species":"sp. SCSIO 03032","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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500362p","structure_smiles":"C[C@@]1(CN(C2=C1C=C(C=C2)Cl)C)C3=CN(C=C3C4=CNC5=C4C=C(C=C5)Cl)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001782"},{"external_db_name":"npmrd","external_db_code":"NP0013115"}],"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=C(C2=CNC3=C2C=C(Cl)C=C3)C(=C1)[C@@]1(C)CN(C)C2=C1C=C(Cl)C=C2","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=CMOISPAWONHXEH-QHCPKHFHSA-N","subclass":{"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."},"ancestors":["Amines","Aralkylamines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Chemical entities","Dialkylarylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","N-methylpyrroles","N-substituted pyrroles","Organic compounds","Organic nitrogen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Pyrroles","Substituted pyrroles","Tertiary alkylarylamines","Tertiary amines"],"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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole.","substituents":["Indole","Tertiary aliphatic/aromatic amine","Dialkylarylamine","Aralkylamine","Aryl chloride","Aryl halide","N-methylpyrrole","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Tertiary amine","Azacycle","Organonitrogen compound","Organochloride","Organohalogen compound","Amine","Hydrocarbon derivative","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002809","name":"N-methylpyrroles","chemont_id":"CHEMONTID:0002809","description":"Organic heterocyclic compounds containing a N-methylated pyrrole."},{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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/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":["dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","aralkylamine (CHEBI:18000)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}