{"id":22975,"npaid":"NPA022975","original_name":"(-)-ganotheaecolumol G","mol_formula":"C22H26O7","mol_weight":"402.4430","exact_mass":"402.1679","inchikey":"DQHIGCCLMVVSPZ-RPOLMSGVSA-N","smiles":"C/C(=C\\CCC1=C[C@](OC1=O)(C2=C(C=CC(=C2)O)O)OC)/CC/C=C(\\C)/C(=O)O","cluster_id":627,"node_id":557,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H26O7/c1-14(6-4-8-15(2)20(25)26)7-5-9-16-13-22(28-3,29-21(16)27)18-12-17(23)10-11-19(18)24/h7-8,10-13,23-24H,4-6,9H2,1-3H3,(H,25,26)/b14-7+,15-8+/t22-/m0/s1","m_plus_h":"403.1752","m_plus_na":"425.1571","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":"C/C(=C\\CCC1=C[C@](OC1=O)(C2=C(C=CC(=C2)O)O)OC)/CC/C=C(\\C)/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0189372"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(CCC1=C[C@](OC)(OC1=O)C1=C(O)C=CC(O)=C1)=C(\\C)CC\\C([H])=C(/C)C(O)=O","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=DQHIGCCLMVVSPZ-RPOLMSGVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alpha,beta-unsaturated carboxylic esters","Aromatic monoterpenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzylethers","Branched fatty acids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Ethers","Fatty Acyls","Fatty acids and conjugates","Furanones","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroquinones","Hydroxy fatty acids","Ketals","Lactones","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Prenol lipids","Terpene lactones","Unsaturated fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.","substituents":["Terpene lactone","Monoterpenoid","Monocyclic monoterpenoid","Aromatic monoterpenoid","Benzylether","Medium-chain fatty acid","Hydroquinone","1-hydroxy-2-unsubstituted benzenoid","Ketal","Methyl-branched fatty acid","Phenol","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","Fatty acyl","Fatty acid","Benzenoid","Unsaturated fatty acid","Dicarboxylic acid or derivatives","2-furanone","Monocyclic benzene moiety","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Dihydrofuran","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","benzyl ether (CHEBI:59859)","medium-chain fatty acid (CHEBI:59554)","hydroquinones (CHEBI:24646)","methyl-branched fatty acid (CHEBI:62499)","ketal (CHEBI:59777)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","phenols (CHEBI:33853)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","benzenediols (CHEBI:33570)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Merosesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}