{"id":11521,"npaid":"NPA011521","original_name":"Cyathuscavin A","mol_formula":"C17H14O8","mol_weight":"346.2910","exact_mass":"346.0689","inchikey":"PBCHQXZFXJSKDT-ONEGZZNKSA-N","smiles":"C/C=C/C1=CC2=C(C3=C(CO2)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1","cluster_id":1443,"node_id":1195,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H14O8/c1-3-4-7-5-9-12(17(22)25-7)10-8(6-24-9)11(16(20)21)15(23-2)14(19)13(10)18/h3-5,18-19H,6H2,1-2H3,(H,20,21)/b4-3+","m_plus_h":"347.0762","m_plus_na":"369.0581","origin_reference":{"doi":"10.1016/j.bmcl.2008.05.110","pmid":18565749,"authors":"Kang, Hahk-Soo; Kim, Kyoung-Rok; Jun, Eun-Mi; Park, Soon-Hye; Lee, Tae-Soo; Suh, Joo-Won; Kim, Jong-Pyung","title":"Cyathuscavins A, B, and C, new free radical scavengers with DNA protection activity from the Basidiomycete Cyathus stercoreus","journal":"Bioorganic and Medicinal Chemistry Letters","year":2008,"volume":"18","issue":"14","pages":"4047-4050"},"origin_organism":{"id":1763,"type":"Fungus","genus":"Cyathus","species":"sp.","taxon":{"id":1373,"name":"Cyathus","rank":"genus","taxon_db":"mycobank","external_id":"19085","ncbi_id":68776,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2008.05.110","structure_smiles":"C/C=C/C1=CC2=C(C3=C(CO2)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007828"}],"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(C(O)=O)C2=C(C(O)=C1O)C1=C(OC2)C=C(OC1=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=PBCHQXZFXJSKDT-ONEGZZNKSA-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":["2-benzopyrans","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","Methoxybenzoic acids and derivatives","Monocarboxylic acids and derivatives","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Pyranones and derivatives","Pyrans","Vinylogous esters"],"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 o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.","substituents":["Dihydroxybenzoic acid","O-methoxybenzoic acid or derivatives","Benzopyran","Hydroxybenzoic acid","2-benzopyran","Anisole","Phenol ether","Alkyl aryl ether","Pyranone","Phenol","Pyran","Heteroaromatic compound","Vinylogous ester","Lactone","Carboxylic acid derivative","Carboxylic acid","Ether","Oxacycle","Organoheterocyclic compound","Organic oxide","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002345","name":"O-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002345","description":"Benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002344","name":"Methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002344","description":"Benzoic acids in which a hydrogen atom of the benzene ring is replaced by a methoxy group."}],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},{"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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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."},{"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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","2-benzopyran (CHEBI:38444)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","methoxybenzoic acid (CHEBI:25238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}