{"id":4108,"npaid":"NPA004108","original_name":"Malbrancheamide B","mol_formula":"C21H24ClN3O","mol_weight":"369.8960","exact_mass":"369.1608","inchikey":"DXPVAKSJZFQGSS-DQLDELGASA-N","smiles":"CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=CC(=C6)Cl)NC4=O)C","cluster_id":193,"node_id":181,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1","m_plus_h":"370.1681","m_plus_na":"392.1500","origin_reference":{"doi":"10.1080/14786410802012361","pmid":18569711,"authors":"Figueroa, Mario; González, María Del Carmen; Mata, Rachel","title":"Malbrancheamide B, a novel compound from the fungus Malbranchea aurantiaca 1","journal":"Natural Product Research","year":2008,"volume":"22","issue":"8","pages":"709-714"},"origin_organism":{"id":2363,"type":"Fungus","genus":"Malbranchea","species":"aurantiaca","taxon":{"id":1311,"name":"Malbranchea","rank":"genus","taxon_db":"mycobank","external_id":"8833","ncbi_id":5040,"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},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1306,"name":"Ascomycetes","rank":"class","taxon_db":"mycobank","external_id":"90028","ncbi_id":null},{"id":1310,"name":"Myxotrichaceae","rank":"family","taxon_db":"mycobank","external_id":"81054","ncbi_id":37240}]}},"syntheses":["10.1021/jo800116y","10.1021/jo3026059"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786410802012361","structure_smiles":"CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=CC(=C6)Cl)NC4=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000816"},{"external_db_name":"npmrd","external_db_code":"NP0007835"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(CC2=C1NC1=C2C=CC(Cl)=C1)NC4=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=DXPVAKSJZFQGSS-DQLDELGASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001734","name":"Pyrroloquinolines","chemont_id":"CHEMONTID:0001734","description":"Compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline."},"ancestors":["3-alkylindoles","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Aryl chlorides","Aryl halides","Azacyclic compounds","Azaspirodecane derivatives","Benzenoids","Carbazoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Diazinanes","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolizidines","Lactams","N-alkylpiperazines","N-alkylpyrrolidines","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","Piperazines","Piperidines","Piperidinones","Pyrroles","Pyrrolidines","Pyrroloquinolines","Quinolines and derivatives","Secondary carboxylic acid amides","Tertiary amines","Trialkylamines"],"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 pyrroloquinolines. 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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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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. 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