{"id":11811,"npaid":"NPA011811","original_name":"4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate","mol_formula":"C20H22O6","mol_weight":"358.3900","exact_mass":"358.1416","inchikey":"RGGLERSJYRMVRI-UHFFFAOYSA-N","smiles":"CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C=C2)O)OC)CC=C(C)C)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3","m_plus_h":"359.1489","m_plus_na":"381.1308","origin_reference":{"doi":"10.1016/j.foodchem.2013.07.124","pmid":24054236,"authors":"Ma, Ke; Bao, Li; Han, Junjie; Jin, Tao; Yang, Xiaoli; Zhao, Feng; Li, Shaifei; Song, Fuhang; Liu, Miaomiao; Liu, Hongwei","title":"New benzoate derivatives and hirsutane type sesquiterpenoids with antimicrobial activity and cytotoxicity from the solid-state fermented rice by the medicinal mushroom Stereum hirsutum","journal":"Food Chemistry","year":2014,"volume":"143","issue":null,"pages":"239-245"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.foodchem.2013.07.124","structure_smiles":"CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C=C2)O)OC)CC=C(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012133"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"smiles":"COC1=C(O)C=CC(OC(=O)C2=C(O)C=C(O)C=C2C)=C1CC=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=RGGLERSJYRMVRI-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Depsides and depsidones","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Methoxybenzenes","Methoxyphenols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol esters","Phenol ethers","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Resorcinols","Salicylic acid and derivatives","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters","p-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).","substituents":["Depside backbone","P-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Dihydroxybenzoic acid","Benzoate ester","Methoxyphenol","Salicylic acid or derivatives","Phenol ester","Benzoic acid or derivatives","Phenoxy compound","Benzoyl","Anisole","Methoxybenzene","M-cresol","Resorcinol","Phenol ether","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Toluene","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Carboxylic acid ester","Ether","Carboxylic acid derivative","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and 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which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","hydroxytoluene (CHEBI:24751)","resorcinols (CHEBI:33572)","aromatic ether (CHEBI:35618)","toluenes (CHEBI:27024)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Depsides and depsidones (PK1308)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}