{"id":17591,"npaid":"NPA017591","original_name":"Sterenin F","mol_formula":"C22H24O7","mol_weight":"400.4270","exact_mass":"400.1522","inchikey":"BYLVJFILUIVPAV-UHFFFAOYSA-N","smiles":"CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)CC=C(C)C)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H24O7/c1-11(2)6-7-15-17(9-13(4)19(20(15)25)21(26)28-5)29-22(27)18-12(3)8-14(23)10-16(18)24/h6,8-10,23-25H,7H2,1-5H3","m_plus_h":"401.1595","m_plus_na":"423.1414","origin_reference":{"doi":"10.1055/s-0034-1382828","pmid":25029175,"authors":"Wang, Bo Tao; Qi, Qiu Yue; Ma, Ke; Pei, Yun Fei; Han, Jun Jie; Xu, Wei; Li, Er Wei; Liu, Hong Wei","title":"Depside α-glucosidase inhibitors from a culture of the mushroom Stereum hirsutum","journal":"Planta Medica","year":2014,"volume":"80","issue":"11","pages":"918-924"},"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":"10.1055/s-0034-1382828","structure_smiles":"CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)CC=C(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013059"}],"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":"COC(=O)C1=C(O)C(CC=C(C)C)=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C1C","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=BYLVJFILUIVPAV-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","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","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol esters","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","Phenol ester","Salicylic acid or derivatives","Benzoic acid or derivatives","Phenoxy compound","M-cresol","Benzoyl","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Toluene","Benzenoid","Monocyclic benzene moiety","Methyl ester","Vinylogous acid","Carboxylic acid ester","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004701","name":"p-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004701","description":"Benzoic acid esters where the benzene ring is para-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002319","name":"Phenol esters","chemont_id":"CHEMONTID:0002319","description":"Aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"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/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"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/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/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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":["benzoate ester (CHEBI:36054)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","hydroxytoluene (CHEBI:24751)","resorcinols (CHEBI:33572)","toluenes (CHEBI:27024)","carboxylic ester (CHEBI:33308)","enone (CHEBI:51689)","enol (CHEBI:33823)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","methoxybenzene (CHEBI:51683)","benzenediols (CHEBI:33570)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"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"]}}