{"id":9340,"npaid":"NPA009340","original_name":"Quinolactacin B","mol_formula":"C15H16N2O2","mol_weight":"256.3050","exact_mass":"256.1212","inchikey":"YCGFIOZHNUQYSK-UHFFFAOYSA-N","smiles":"CC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1","cluster_id":3846,"node_id":1621,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16N2O2/c1-8(2)12-13-11(15(19)16-12)14(18)9-6-4-5-7-10(9)17(13)3/h4-8,12H,1-3H3,(H,16,19)","m_plus_h":"257.1285","m_plus_na":"279.1104","origin_reference":{"doi":"10.7164/antibiotics.53.1252","pmid":11213285,"authors":"Takahashi; Kakinuma; Iwai; Yanagisawa; Nagai; Suzuki; Tokunaga; Nakagawa","title":"Quinolactacins A, B and C: Novel Quinolone Compounds from Penidllium sp. EPF-6 II. Physico-chemical properties and structure elucidation","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"11","pages":"1252-1256"},"origin_organism":{"id":2225,"type":"Fungus","genus":"Penicillium","species":"sp. EPF-6","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":["10.7164/antibiotics.54.109"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.1252","structure_smiles":"CC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003605"}],"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":"CC(C)C1NC(=O)C2=C1N(C)C1=CC=CC=C1C2=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=YCGFIOZHNUQYSK-UHFFFAOYSA-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":["Azacyclic compounds","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroquinolines","Hydroquinolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridines and derivatives","Pyrroloquinolines","Quinolines and derivatives","Quinolones and derivatives","Secondary carboxylic acid amides","Vinylogous amides"],"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. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.","substituents":["Pyrroloquinoline","Dihydroquinolone","Dihydroquinoline","Pyridine","Benzenoid","Heteroaromatic compound","Vinylogous amide","Secondary carboxylic acid amide","Lactam","Carboxamide group","Carboxylic acid derivative","Azacycle","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001716","name":"Hydroquinolones","chemont_id":"CHEMONTID:0001716","description":"Compounds containing a hydrogenated quinoline bearing a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five 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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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":["quinolines (CHEBI:26513)","pyridines (CHEBI:26421)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrroloquinoline (CHEBI:50918)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","quinolone (CHEBI:23765)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Acridone alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}