{"id":8467,"npaid":"NPA008467","original_name":"2-(2-(3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl)-1H-indol-3-yl) acetic acid","mol_formula":"C22H22N2O4","mol_weight":"378.4280","exact_mass":"378.1580","inchikey":"MQRYPXXPMWCWNO-QWAKEFERSA-N","smiles":"COC(CO)[C@@H](C1=C(CC(=O)O)C2=CC=CC=C2N1)C1=CNC2=CC=CC=C12","cluster_id":3622,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H22N2O4/c1-28-19(12-25)21(16-11-23-17-8-4-2-7-14(16)17)22-15(10-20(26)27)13-6-3-5-9-18(13)24-22/h2-9,11,19,21,23-25H,10,12H2,1H3,(H,26,27)/t19?,21-/m0/s1","m_plus_h":"379.1653","m_plus_na":"401.1472","origin_reference":{"doi":"10.1016/j.fitote.2015.01.014","pmid":25655350,"authors":"Li, Jian Lin; Huang, Lei; Liu, Juan; Song, Yan; Gao, Jie; Jung, Jee H.; Liu, Yonghong; Chen, Guangtong","title":"Acetylcholinesterase inhibitory dimeric indole derivatives from the marine actinomycetes Rubrobacter radiotolerans","journal":"Fitoterapia","year":2015,"volume":"102","issue":null,"pages":"203-207"},"origin_organism":{"id":3447,"type":"Bacterium","genus":"Rubrobacter","species":"radiotolerans","taxon":{"id":333,"name":"Rubrobacter","rank":"genus","taxon_db":"lpsn","external_id":"516515","ncbi_id":42255,"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":330,"name":"Rubrobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":84995},{"id":331,"name":"Rubrobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":84996},{"id":332,"name":"Rubrobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":84997}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2015.01.014","structure_smiles":"COC(CO)[C@@H](C1=C(CC(=O)O)C2=CC=CC=C2N1)C1=CNC2=CC=CC=C12","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013795"}],"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":"COC(CO)C(C1=C(CC(O)=O)C2=CC=CC=C2N1)C1=CNC2=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=MQRYPXXPMWCWNO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001290","name":"Indolyl carboxylic acids and derivatives","chemont_id":"CHEMONTID:0001290","description":"Compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring."},"ancestors":["3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indole-3-acetic acid derivatives","Indoles","Indoles and derivatives","Indolyl carboxylic acids and derivatives","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","Primary alcohols","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 indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.","substituents":["Indole-3-acetic acid derivative","3-alkylindole","Indole","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Azacycle","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001252","name":"Indole-3-acetic acid derivatives","chemont_id":"CHEMONTID:0001252","description":"Compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indole-3-acetic acids (CHEBI:24803)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","indolyl carboxylic acid (CHEBI:46867)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}