{"id":3251,"npaid":"NPA003251","original_name":"Inonotusin B","mol_formula":"C23H18O8","mol_weight":"422.3890","exact_mass":"422.1002","inchikey":"UJLQHQYCNPJDFN-DUXPYHPUSA-N","smiles":"CC(=O)CC1C2=CC(=C(C=C2C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O)O","cluster_id":1832,"node_id":1482,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H18O8/c1-11(24)6-20-14-9-18(27)19(28)10-15(14)22-21(31-20)8-13(30-23(22)29)4-2-12-3-5-16(25)17(26)7-12/h2-5,7-10,20,25-28H,6H2,1H3/b4-2+","m_plus_h":"423.1075","m_plus_na":"445.0894","origin_reference":{"doi":"10.1248/cpb.59.770","pmid":21628917,"authors":"Zan, Li-Feng; Qin, Jian-Chun; Zhang, Ya-Mei; Yao, Yan-Hua; Bao, Hai-Ying; Li, Xiang","title":"Antioxidant hispidin derivatives from medicinal mushroom Inonotus hispidus","journal":"Chemical and Pharmaceutical Bulletin","year":2011,"volume":"59","issue":"6","pages":"770-772"},"origin_organism":{"id":2012,"type":"Fungus","genus":"Inonotus","species":"hispidus","taxon":{"id":1636,"name":"Inonotus","rank":"genus","taxon_db":"mycobank","external_id":"17854","ncbi_id":40468,"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":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.59.770","structure_smiles":"CC(=O)CC1C2=CC(=C(C=C2C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010079"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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":["styrenes (CHEBI:26799)","catechols (CHEBI:33566)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","2-benzopyran (CHEBI:38444)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}