{"id":5743,"npaid":"NPA005743","original_name":"Tenellin","mol_formula":"C21H23NO5","mol_weight":"369.4170","exact_mass":"369.1576","inchikey":"YELFBSBOFKWHSL-QDPFKYGGSA-N","smiles":"CCC(C)/C=C(\\C)/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O","cluster_id":1589,"node_id":1304,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+","m_plus_h":"370.1649","m_plus_na":"392.1468","origin_reference":{"doi":"10.1039/c39740000281","pmid":null,"authors":"Mcinnes, A Gavin; Smith, Donald G; Wat, Chi-Kit; Vining, Leo C; Wright, Jeffrey LC","title":"Tenellin and bassianin, metabolites of beauveria species. Structure elucidation with 15 N-and doubly 13 C-enriched compounds using 13 C nuclear magnetic resonance spectroscopy","journal":"Journal of the Chemical Society, Chemical Communications","year":1974,"volume":null,"issue":"8","pages":"281-282"},"origin_organism":{"id":1330,"type":"Fungus","genus":"Beauveria","species":"bassiana","taxon":{"id":915,"name":"Beauveria","rank":"genus","taxon_db":"mycobank","external_id":"7346","ncbi_id":5581,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":913,"name":"Cordycipitaceae","rank":"family","taxon_db":"mycobank","external_id":"504360","ncbi_id":474943}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c39740000281","structure_smiles":"CCC(C)/C=C(\\C)/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001049"},{"external_db_name":"npmrd","external_db_code":"NP0307661"}],"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":"CCC(C)\\C=C(/C)\\C=C\\C(=O)C1=C(O)C(=CN(O)C1=O)C1=CC=C(O)C=C1","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=YELFBSBOFKWHSL-QDPFKYGGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002317","name":"Phenylpyridines","chemont_id":"CHEMONTID:0002317","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Dihydropyridines","Enones","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Hydroxypyridines","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenols","Phenylpyridines","Pyridines and derivatives","Pyridinones","Vinylogous acids","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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.","substituents":["3-phenylpyridine","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Dihydropyridine","Hydroxypyridine","Phenol","Pyridinone","Monocyclic benzene moiety","Hydropyridine","Benzenoid","Acryloyl-group","Enone","Heteroaromatic compound","Vinylogous amide","Vinylogous acid","Alpha,beta-unsaturated ketone","Lactam","Ketone","Azacycle","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002317","name":"Phenylpyridines","chemont_id":"CHEMONTID:0002317","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001160","name":"Pyridinones","chemont_id":"CHEMONTID:0001160","description":"Compounds containing a pyridine ring, which bears a ketone."},{"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/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000367","name":"Dihydropyridines","chemont_id":"CHEMONTID:0000367","description":"Compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds."},{"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."},{"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/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/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","pyridone (CHEBI:38183)","phenols (CHEBI:33853)","hydroxypyridine (CHEBI:24745)","dihydropyridine (CHEBI:50075)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enamine (CHEBI:47989)","enol (CHEBI:33823)","olefinic compound (CHEBI:78840)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","phenylpyridine (CHEBI:38193)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","alpha,beta-unsaturated ketone (CHEBI:51721)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}