{"id":18712,"npaid":"NPA018712","original_name":"Polyozellic acid","mol_formula":"C18H8O8","mol_weight":"352.2540","exact_mass":"352.0219","inchikey":"ZWDDWFGODIIHBZ-UHFFFAOYSA-N","smiles":"C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C(=O)C4=C3OC5=CC(=C(C=C54)O)O","cluster_id":4615,"node_id":376,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)16(24)14-6-2-8(20)10(22)4-12(6)26-18(14)17/h1-4,19-22H","m_plus_h":"353.0292","m_plus_na":"375.0111","origin_reference":{"doi":"10.1021/np401046z","pmid":24601669,"authors":"Nagasawa, Ikuko; Kaneko, Akira; Suzuki, Toshihiro; Nishio, Kazuto; Kinoshita, Kaoru; Shiro, Motto; Koyama, Kiyotaka","title":"Potential anti-angiogenesis effects of p -terphenyl compounds from Polyozellus multiplex","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"4","pages":"963-968"},"origin_organism":{"id":1039,"type":"Fungus","genus":"Polyozellus","species":"multiplex","taxon":{"id":1610,"name":"Polyozellus","rank":"genus","taxon_db":"mycobank","external_id":"18327","ncbi_id":281718,"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":1603,"name":"Thelephorales","rank":"order","taxon_db":"mycobank","external_id":"90575","ncbi_id":56487},{"id":1609,"name":"Thelephoraceae","rank":"family","taxon_db":"mycobank","external_id":"81463","ncbi_id":56488}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np401046z","structure_smiles":"C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C(=O)C4=C3OC5=CC(=C(C=C54)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012608"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"Oc1cc2oc3-c4oc5cc(O)c(O)cc5c4C(=O)C(=O)c3c2cc1O","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=ZWDDWFGODIIHBZ-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aryl ketones","Benzenoids","Benzofurans","Carbonyl compounds","Chemical entities","Cyclic ketones","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","O-quinones","Organic anions","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Quinones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Benzofuran","O-quinone","Quinone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Furan","Heteroaromatic compound","Ketone","Polyol","Oxacycle","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Organic anion","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002385","name":"O-quinones","chemont_id":"CHEMONTID:0002385","description":"Quinones where the two C=O groups are attached at the 1- and 2-positions, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/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/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003608","name":"Organic anions","chemont_id":"CHEMONTID:0003608","description":"Organic compounds that have a negative electric charge."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["o-quinone (CHEBI:25622)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic anion (CHEBI:25696)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}