{"id":1530,"npaid":"NPA001530","original_name":"Hanabiratakelide A","mol_formula":"C9H8O5","mol_weight":"196.1580","exact_mass":"196.0372","inchikey":"LVGUYWAAEWFTQZ-UHFFFAOYSA-N","smiles":"COC1=C(C(=C2COC(=O)C2=C1)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H8O5/c1-13-6-2-4-5(3-14-9(4)12)7(10)8(6)11/h2,10-11H,3H2,1H3","m_plus_h":"197.0445","m_plus_na":"219.0264","origin_reference":{"doi":"10.1248/bpb.33.1355","pmid":20686231,"authors":"Yoshikawa, Kazuko; Kokudo, Naoki; Hashimoto, Toshihiro; Yamamoto, Kyosuke; Inose, Toshiaki; Kimura, Takashi","title":"Novel Phthalide Compounds from Sparassis crispa (Hanabiratake), Hanabiratakelide A-C, Exhibiting Anti-cancer Related Activity","journal":"Biological and Pharmaceutical Bulletin","year":2010,"volume":"33","issue":"8","pages":"1355-1359"},"origin_organism":{"id":1117,"type":"Fungus","genus":"Sparassis","species":"crispa","taxon":{"id":1576,"name":"Sparassis","rank":"genus","taxon_db":"mycobank","external_id":"18566","ncbi_id":40466,"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":1575,"name":"Sparassidaceae","rank":"family","taxon_db":"mycobank","external_id":"82019","ncbi_id":40465}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/bpb.33.1355","structure_smiles":"COC1=C(C(=C2COC(=O)C2=C1)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009385"}],"classyfire":{"class":{"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."},"smiles":"COC1=C(O)C(O)=C2COC(=O)C2=C1","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=LVGUYWAAEWFTQZ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Gallic acid and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Isobenzofuranones","Isocoumarans","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phthalides"],"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 gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.","substituents":["Gallic acid or derivatives","Isobenzofuranone","Phthalide","Isocoumaran","Anisole","Phenol ether","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","Phenol","Lactone","Carboxylic acid ester","Ether","Carboxylic acid derivative","Organoheterocyclic compound","Oxacycle","Organic oxide","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001251","name":"Gallic acid and derivatives","chemont_id":"CHEMONTID:0001251","description":"Compounds containing a 3,4,5-trihydroxybenzoic acid moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/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/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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","trihydroxybenzoic acid (CHEBI:27115)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}