{"id":3829,"npaid":"NPA003829","original_name":"Talarolutin A","mol_formula":"C21H30O5","mol_weight":"362.4660","exact_mass":"362.2093","inchikey":"WNQOWPFARWIGAD-BXHXOAHLSA-N","smiles":"C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@H](C4(C)C)O)C)C","cluster_id":2068,"node_id":1655,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H30O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-16,23H,6-10H2,1-5H3/t11-,14+,15+,16-,20-,21+/m1/s1","m_plus_h":"363.2166","m_plus_na":"385.1985","origin_reference":{"doi":"10.1016/j.phytochem.2016.03.013","pmid":27048854,"authors":"Kaur, Amninder; Raja, Huzefa A.; Swenson, Dale C.; Agarwal, Rajesh; Deep, Gagan; Falkinham, Joseph O.; Oberlies, Nicholas H.","title":"Talarolutins A-D: Meroterpenoids from an endophytic fungal isolate of Talaromyces minioluteus","journal":"Phytochemistry","year":2016,"volume":"126","issue":null,"pages":"4-10"},"origin_organism":{"id":2268,"type":"Fungus","genus":"Talaromyces","species":"minioluteus (G413)","taxon":{"id":1250,"name":"Talaromyces","rank":"genus","taxon_db":"mycobank","external_id":"5347","ncbi_id":5094,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2016.03.013","structure_smiles":"C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@H](C4(C)C)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015330"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"[H][C@@]1(C)CC(=O)C2=C(O1)O[C@]1(C)CC[C@@]3([H])C(C)(C)[C@]([H])(O)CC(=O)[C@]3(C)[C@@]1([H])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=WNQOWPFARWIGAD-BXHXOAHLSA-N","subclass":null,"ancestors":["Alcohols and polyols","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Dihydropyranones","Hydrocarbon derivatives","Ketene acetals","Ketones","Naphthalenes","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","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 naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthopyran","Naphthalene","Dihydropyranone","Pyran","Vinylogous ester","Cyclic alcohol","Secondary alcohol","Ketone","Ketene acetal or derivatives","Oxacycle","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},{"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/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/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/C0001168","name":"Ketene acetals","chemont_id":"CHEMONTID:0001168","description":"Organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","pyranone (CHEBI:37963)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","acetal (CHEBI:59769)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":[]}}