{"id":887,"npaid":"NPA000887","original_name":"Methylinoscavin C","mol_formula":"C24H18O8","mol_weight":"434.4000","exact_mass":"434.1002","inchikey":"LWDOBNFZTXHPQD-ZZXKWVIFSA-N","smiles":"CC(=O)C1=C(OC2=C1C(=O)OC(=C2)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)O","cluster_id":622,"node_id":553,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H18O8/c1-12(25)21-22-20(32-23(21)14-5-8-16(26)18(28)10-14)11-15(31-24(22)29)6-3-13-4-7-17(27)19(9-13)30-2/h3-11,26-28H,1-2H3/b6-3+","m_plus_h":"435.1075","m_plus_na":"457.0894","origin_reference":{"doi":"10.1016/j.bmcl.2006.01.121","pmid":16488146,"authors":"Lee, In-Kyoung; Yun, Bong-Sik","title":"Hispidin analogs from the mushroom Inonotus xeranticus and their free radical scavenging activity","journal":"Bioorganic and Medicinal Chemistry Letters","year":2006,"volume":"16","issue":"9","pages":"2376-2379"},"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.bmcl.2006.01.121","structure_smiles":"CC(=O)C1=C(OC2=C1C(=O)OC(=C2)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006224"}],"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":"COC1=CC(\\C=C\\C2=CC3=C(C(C(C)=O)=C(O3)C3=CC=C(O)C(O)=C3)C(=O)O2)=CC=C1O","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=LWDOBNFZTXHPQD-ZZXKWVIFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aldehydes","Alkyl aryl ethers","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Catechols","Chemical entities","Ethers","Furans","Furopyrans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Pyranones and derivatives","Pyrans","Styrenes"],"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 methoxyphenols. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["furopyran (CHEBI:74927)","styrenes (CHEBI:26799)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ketone (CHEBI:76224)","catechols (CHEBI:33566)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenediols (CHEBI:33570)","pyrans (CHEBI:26407)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}