{"id":22987,"npaid":"NPA022987","original_name":"(-)-ganotheaecolumol F","mol_formula":"C21H26O5","mol_weight":"358.4340","exact_mass":"358.1780","inchikey":"CEINAMXDMPYDMG-IVVXPXLASA-N","smiles":"CC(C)C(=O)CC/C(=C/CCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)/C","cluster_id":627,"node_id":557,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O5/c1-13(2)18(23)9-7-14(3)5-4-6-15-11-20(26-21(15)25)17-12-16(22)8-10-19(17)24/h5,8,10-13,20,22,24H,4,6-7,9H2,1-3H3/b14-5+/t20-/m0/s1","m_plus_h":"359.1853","m_plus_na":"381.1672","origin_reference":{"doi":"10.1016/j.tet.2018.06.053","pmid":null,"authors":"Luo, Qi; Li, Min-Ke; Luo, Jing-Feng; Tu, Zheng-Chao; Cheng, Yong-Xian","title":"COX-2 and JAK3 inhibitory meroterpenoids from the mushroom Ganoderma theaecolum","journal":"Tetrahedron","year":2018,"volume":"74","issue":"31","pages":"4259-4265"},"origin_organism":{"id":7678,"type":"Fungus","genus":"Ganoderma","species":"theaecolum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2018.06.053","structure_smiles":"CC(C)C(=O)CC/C(=C/CCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0284104"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"[H]\\C(CCC1=C[C@]([H])(OC1=O)C1=C(O)C=CC(O)=C1)=C(\\C)CCC(=O)C(C)C","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=CEINAMXDMPYDMG-IVVXPXLASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenediols","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Hydroquinones","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as hydroquinones. These are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.","substituents":["Hydroquinone","1-hydroxy-2-unsubstituted benzenoid","2-furanone","Monocyclic benzene moiety","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Dihydrofuran","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","butenolide (CHEBI:50523)","benzenes (CHEBI:22712)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroquinones (CHEBI:24646)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Merosesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}