{"id":3434,"npaid":"NPA003434","original_name":"Interfungin A","mol_formula":"C25H20O9","mol_weight":"464.4260","exact_mass":"464.1107","inchikey":"SDJYPLYGBCMOGL-RRAWIICHSA-N","smiles":"CC(=O)/C=C(/C(=C\\C1=CC(=C(C=C1)O)O)/C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O)\\O","cluster_id":1913,"node_id":846,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8-","m_plus_h":"465.1180","m_plus_na":"487.0999","origin_reference":{"doi":"10.1016/j.bmc.2007.03.039","pmid":17387019,"authors":"Lee, In-Kyoung; Yun, Bong-Sik","title":"Highly oxygenated and unsaturated metabolites providing a diversity of hispidin class antioxidants in the medicinal mushrooms Inonotus and Phellinus","journal":"Bioorganic and Medicinal Chemistry","year":2007,"volume":"15","issue":"10","pages":"3309-3314"},"origin_organism":{"id":705,"type":"Fungus","genus":"Inonotus","species":"xeranticus","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":"10.1016/j.bmc.2007.03.039","structure_smiles":"CC(=O)/C=C(/C(=C\\C1=CC(=C(C=C1)O)O)/C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O)\\O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006970"}],"classyfire":{"class":{"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."},"smiles":"CC(=O)\\C=C(/O)\\C(=C/c1ccc(O)c(O)c1)\\C1=C(O)C=C(OC1=O)\\C=C\\c1ccc(O)c(O)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=SDJYPLYGBCMOGL-RRAWIICHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Catechols","Chemical entities","Enols","Enones","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Styrenes","Vinylogous acids"],"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 catechols. These are compounds containing a 1,2-benzenediol moiety.","substituents":["Catechol","Styrene","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Monocyclic benzene moiety","Pyran","Acryloyl-group","Heteroaromatic compound","Enone","Vinylogous acid","Alpha,beta-unsaturated ketone","Ketone","Lactone","Enol","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"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/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/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/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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","olefinic compound (CHEBI:78840)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","catechols (CHEBI:33566)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}