{"id":11679,"npaid":"NPA011679","original_name":"1-(2,6-dihydroxyphenyl)pentan-1-one","mol_formula":"C11H14O3","mol_weight":"194.2300","exact_mass":"194.0943","inchikey":"QHIOHWHBWRAHKM-UHFFFAOYSA-N","smiles":"CCCCC(=O)C1=C(C=CC=C1O)O","cluster_id":4486,"node_id":3286,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O3/c1-2-3-5-8(12)11-9(13)6-4-7-10(11)14/h4,6-7,13-14H,2-3,5H2,1H3","m_plus_h":"195.1016","m_plus_na":"217.0835","origin_reference":{"doi":"10.1016/j.phytochem.2013.06.021","pmid":23870821,"authors":"Zilla, Mahesh K.; Qadri, Masroor; Pathania, Anup S.; Strobel, Gary A.; Nalli, Yedukondalu; Kumar, Sunil; Guru, Santosh K.; Bhushan, Shashi; Singh, Sanjay K.; Vishwakarma, Ram A.; Riyaz-Ul-Hassan, Syed; Ali, Asif","title":"Bioactive metabolites from an endophytic Cryptosporiopsis sp. inhabiting Clidemia hirta","journal":"Phytochemistry","year":2013,"volume":"95","issue":null,"pages":"291-297"},"origin_organism":{"id":1335,"type":"Fungus","genus":"Cryptosporiopsis","species":"sp.","taxon":{"id":1171,"name":"Cryptosporiopsis","rank":"genus","taxon_db":"mycobank","external_id":"7835","ncbi_id":108533,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1170,"name":"Dermateaceae","rank":"family","taxon_db":"mycobank","external_id":"80686","ncbi_id":76657}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2013.06.021","structure_smiles":"CCCCC(=O)C1=C(C=CC=C1O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011943"}],"classyfire":{"class":{"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."},"smiles":"CCCCC(=O)C1=C(O)C=CC=C1O","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=QHIOHWHBWRAHKM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Butyrophenones","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylketones","Resorcinols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.","substituents":["Alkyl-phenylketone","Butyrophenone","Aryl alkyl ketone","Resorcinol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Organic oxide","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0004296","name":"Phenylketones","chemont_id":"CHEMONTID:0004296","description":"Aromatic compounds containing a ketone substituted by one aryl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000350","name":"Butyrophenones","chemont_id":"CHEMONTID:0000350","description":"Compounds containing 1-phenylbutan-1-one moiety."},{"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/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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/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/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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["butanone (CHEBI:22951)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Acyl phloroglucinols"],"pathway_results":["Polyketides"],"superclass_results":["Phloroglucinols"]}}