{"id":6949,"npaid":"NPA006949","original_name":"Dihydroisoflavipucine","mol_formula":"C12H17NO4","mol_weight":"239.2710","exact_mass":"239.1158","inchikey":"OWGDONWQBHBJKL-QPUJVOFHSA-N","smiles":"CC1=CC2=C(C(=O)N1)O[C@@H](O2)[C@H](CC(C)C)O","cluster_id":3165,"node_id":2411,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H17NO4/c1-6(2)4-8(14)12-16-9-5-7(3)13-11(15)10(9)17-12/h5-6,8,12,14H,4H2,1-3H3,(H,13,15)/t8-,12+/m0/s1","m_plus_h":"240.1231","m_plus_na":"262.1050","origin_reference":{"doi":"10.1002/ejoc.201100284","pmid":null,"authors":"Loesgen, Sandra; Bruhn, Torsten; Meindl, Kathrin; Dix, Ina; Schulz, Barbara; Zeeck, Axel; Bringmann, Gerhard","title":"(+)-Flavipucine, the Missing Member of the Pyridione Epoxide Family of Fungal Antibiotics","journal":"European Journal of Organic Chemistry","year":2011,"volume":"2011","issue":"26","pages":"5156-5162"},"origin_organism":{"id":2051,"type":"Fungus","genus":"Phoma","species":"sp. strain 7204","taxon":{"id":723,"name":"Phoma","rank":"genus","taxon_db":"mycobank","external_id":"9358","ncbi_id":37463,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201100284","structure_smiles":"CC1=CC2=C(C(=O)N1)O[C@@H](O2)[C@H](CC(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001122"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000854979%NCGC00380297-01_C12H17NO4_1,3-Dioxolo[4,5-c]pyridin-4(5H)-one, 2-(1-hydroxy-3-methylbutyl)-6-methyl-%1"},{"external_db_name":"npmrd","external_db_code":"NP0157605"}],"classyfire":{"class":{"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."},"smiles":"CC(C)C[C@H](O)[C@@H]1OC2=C(O1)C(=O)NC(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=OWGDONWQBHBJKL-QPUJVOFHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002224","name":"Hydropyridines","chemont_id":"CHEMONTID:0002224","description":"Compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.)."},"ancestors":["Acetals","Alcohols and polyols","Azacyclic compounds","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Lactams","Methylpyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyridines and derivatives","Pyridinones","Secondary alcohols","Vinylogous esters"],"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 pyridinones. These are compounds containing a pyridine ring, which bears a ketone.","substituents":["Pyridinone","Methylpyridine","Vinylogous ester","Heteroaromatic compound","Lactam","Secondary alcohol","Acetal","Azacycle","Oxacycle","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester 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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methylpyridines (CHEBI:25340)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyridone (CHEBI:38183)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","dihydropyridine (CHEBI:50075)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}