{"id":12954,"npaid":"NPA012954","original_name":"Platencin","mol_formula":"C24H27NO6","mol_weight":"425.4810","exact_mass":"425.1838","inchikey":"DWUHGPPFFABTIY-RLWZQHMASA-N","smiles":"C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O","cluster_id":112,"node_id":106,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1","m_plus_h":"426.1911","m_plus_na":"448.1730","origin_reference":{"doi":"10.1073/pnas.0700746104","pmid":17456595,"authors":"Wang, Jun; Kodali, Srinivas; Lee, Sang Ho; Galgoci, Andrew; Painter, Ronald; Dorso, Karen; Racine, Fred; Motyl, Mary; Hernandez, Lorraine; Tinney, Elizabeth; Colletti, Steven L; Herath, Kithsiri; Cummings, Richard; Salazar, Oscar; González, Ignacio; Basilio, Angela; Vicente, Francisca; Genilloud, Olga; Pelaez, Fernando; Jayasuriya, Hiranthi; Young, Katherine; Cully, Doris F; Singh, Sheo B","title":"Discovery of platencin, a dual FabF and FabH inhibitor with in vivo antibiotic properties","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2007,"volume":"104","issue":"18","pages":"7612-7616"},"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":["10.1039/c004316h","10.1002/anie.200800756","10.1002/anie.200800066","10.1021/ja804588r","10.1021/ol801647h","10.1021/jo9001855","10.1002/anie.200900447","10.1021/ol2013439","10.1002/asia.201403069"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.0700746104","structure_smiles":"C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001140"},{"external_db_name":"npmrd","external_db_code":"NP0007036"}],"classyfire":{"class":{"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."},"smiles":"C[C@]1(CCC(=O)NC2=C(O)C=CC(C(O)=O)=C2O)[C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=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=DWUHGPPFFABTIY-RLWZQHMASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acylaminobenzoic acid and derivatives","Anilides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-arylamides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Resorcinols","Salicylic acid and derivatives","Salicylic acids","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.","substituents":["Acylaminobenzoic acid or derivatives","Dihydroxybenzoic acid","Hydroxybenzoic acid","Salicylic acid or derivatives","Salicylic acid","Anilide","Benzoic acid","Resorcinol","Benzoyl","N-arylamide","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Phenol","Fatty amide","Fatty acyl","Vinylogous acid","Secondary carboxylic acid amide","Cyclic ketone","Carboxamide group","Ketone","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Carboxylic acid","Organic oxygen compound","Organic oxide","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Carbonyl group","Organopnictogen compound","Hydrocarbon derivative","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004361","name":"Acylaminobenzoic acid and derivatives","chemont_id":"CHEMONTID:0004361","description":"Derivatives of amino benzoic acid derivatives where the amine group is N-acylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002514","name":"Salicylic acids","chemont_id":"CHEMONTID:0002514","description":"Ortho-hydroxylated benzoic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000285","name":"Anilides","chemont_id":"CHEMONTID:0000285","description":"Organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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/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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68241","annotations":["cyclic ketone","monocarboxylic acid amide","aromatic amide","dihydroxybenzoic acid","polycyclic cage"]}],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","anilide (CHEBI:13248)","benzoic acids (CHEBI:22723)","resorcinols (CHEBI:33572)","aromatic amide (CHEBI:62733)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","cyclohexenones (CHEBI:48953)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","lipid (CHEBI:18059)","amide (CHEBI:32988)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Platensimycin and Platencins"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}