{"id":3248,"npaid":"NPA003248","original_name":"3-(2’-acetoxy-3’- oxo-4’-methylpentyl)-indole","mol_formula":"C16H19NO3","mol_weight":"273.3320","exact_mass":"273.1365","inchikey":"MNIVLQOKRHODTM-UHFFFAOYSA-N","smiles":"CC(C)C(=O)C(CC1=CNC2=CC=CC=C21)OC(=O)C","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H19NO3/c1-10(2)16(19)15(20-11(3)18)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-10,15,17H,8H2,1-3H3","m_plus_h":"274.1438","m_plus_na":"296.1257","origin_reference":{"doi":"10.1021/np50121a016","pmid":null,"authors":"Li, Jianxiong; Chen, Genhui; Webster, John M.; Czyzewska, Eva","title":"Antimicrobial Metabolites from a Bacterial Symbiont","journal":"Journal of Natural Products","year":1995,"volume":"58","issue":"7","pages":"1081-1086"},"origin_organism":{"id":2010,"type":"Bacterium","genus":"Xenorhabdus","species":"bovienii A2","taxon":{"id":105,"name":"Xenorhabdus","rank":"genus","taxon_db":"lpsn","external_id":"516934","ncbi_id":626,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":102,"name":"Morganellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903414}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50121a016","structure_smiles":"CC(C)C(=O)C(CC1=CNC2=CC=CC=C21)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000189"},{"external_db_name":"npmrd","external_db_code":"NP0270048"}],"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":"CC(C)C(=O)C(CC1=CNC2=CC=CC=C12)OC(C)=O","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=MNIVLQOKRHODTM-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","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen 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","Alpha-acyloxy ketone","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Carboxylic acid ester","Ketone","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Azacycle","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","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/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carbonyl compound (CHEBI:36586)","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)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}