{"id":5807,"npaid":"NPA005807","original_name":"BE-54017","mol_formula":"C23H18ClN3O5","mol_weight":"451.8660","exact_mass":"451.0935","inchikey":"IZWAXTFKQJBRQO-PKTZIBPZSA-N","smiles":"CN1C2=C(C=C(C=C2)Cl)C3=C1C4=C(C5=CC=CC=C5N4[C@]6([C@@]3(C(=O)N(C6=O)C)O)O)OC","cluster_id":1863,"node_id":1147,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H18ClN3O5/c1-25-14-9-8-11(24)10-13(14)16-17(25)18-19(32-3)12-6-4-5-7-15(12)27(18)23(31)21(29)26(2)20(28)22(16,23)30/h4-10,30-31H,1-3H3/t22-,23+/m1/s1","m_plus_h":"452.1008","m_plus_na":"474.0827","origin_reference":{"doi":"10.1021/ja2022653","pmid":21542592,"authors":"Chang, Fang-Yuan; Brady, Sean F","title":"Cloning and characterization of an environmental DNA-derived gene cluster that encodes the biosynthesis of the antitumor substance BE-54017","journal":"Journal of the American Chemical Society","year":2011,"volume":"133","issue":"26","pages":"9996-9999"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja2022653","structure_smiles":"CN1C2=C(C=C(C=C2)Cl)C3=C1C4=C(C5=CC=CC=C5N4[C@]6([C@@]3(C(=O)N(C6=O)C)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001333"},{"external_db_name":"npmrd","external_db_code":"NP0010002"}],"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":"COC1=C2N(C3=CC=CC=C13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)C1=C2N(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=IZWAXTFKQJBRQO-PKTZIBPZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001213","name":"Pyridoindoles","chemont_id":"CHEMONTID:0001213","description":"Compounds containing a pyridoindole, which consists of a pyridine fused to an indole. 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Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["3-alkylindoles","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Amines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Beta carbolines","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","N-alkylindoles","N-alkylpyrrolidines","N-methylpyrroles","N-substituted carboxylic acid imides","N-substituted pyrroles","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","Pyridoindoles","Pyrroles","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Substituted pyrroles","Tertiary alcohols"],"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 beta carbolines. 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Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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)","aromatic ether (CHEBI:35618)","pyrrolidin-2-ones (CHEBI:74223)","dicarboximide (CHEBI:35356)","pyrroles (CHEBI:26455)","N-alkylpyrrolidine (CHEBI:46775)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","amino alcohol (CHEBI:22478)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","beta-carbolines (CHEBI:60834)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","pyridoindole (CHEBI:48888)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}