{"id":19332,"npaid":"NPA019332","original_name":"3,3'-bis-indolyl(phenyl)methane","mol_formula":"C23H18N2","mol_weight":"322.4110","exact_mass":"322.1470","inchikey":"PHXLXBRHTYYWJW-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54","cluster_id":1366,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H18N2/c1-2-8-16(9-3-1)23(19-14-24-21-12-6-4-10-17(19)21)20-15-25-22-13-7-5-11-18(20)22/h1-15,23-25H","m_plus_h":"323.1543","m_plus_na":"345.1362","origin_reference":{"doi":"10.1038/ja.2010.35","pmid":20431615,"authors":"Fotso Fondja Yao, Clarisse Blandine; Al Zereini, Wael; Fotso, Serge; Anke, Heidrun; Laatsch, Hartmut","title":"Aqabamycins A-G: novel nitro maleimides from a marine Vibrio species: II. Structure elucidation","journal":"Journal of Antibiotics","year":2010,"volume":"63","issue":"6","pages":"303-308"},"origin_organism":{"id":4,"type":"Bacterium","genus":"Vibrio","species":"sp.","taxon":{"id":138,"name":"Vibrio","rank":"genus","taxon_db":"lpsn","external_id":"517157","ncbi_id":662,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":134,"name":"Vibrionales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135623},{"id":135,"name":"Vibrionaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":641}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2010.35","structure_smiles":"C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009179"}],"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":"N1C=C(C(C2=CNC3=CC=CC=C23)C2=CC=CC=C2)C2=CC=CC=C12","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=PHXLXBRHTYYWJW-UHFFFAOYSA-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":["3-alkylindoles","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic compounds","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Pyrroles","Substituted pyrroles"],"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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.","substituents":["3-alkylindole","Benzenoid","Substituted pyrrole","Monocyclic benzene moiety","Heteroaromatic compound","Pyrrole","Azacycle","Organic nitrogen compound","Hydrocarbon derivative","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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":["pyrroles (CHEBI:26455)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}