{"id":4466,"npaid":"NPA004466","original_name":"Methylinoscavin B","mol_formula":"C25H22O8","mol_weight":"450.4430","exact_mass":"450.1315","inchikey":"XCJITIROISCLRT-GAGKHWTPSA-N","smiles":"CC1(/C(=C\\C2=CC(=C(C=C2)O)O)/C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)OC","cluster_id":2317,"node_id":846,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H22O8/c1-25(31-3)17(10-15-6-8-18(26)20(28)11-15)23-22(33-25)13-16(32-24(23)29)7-4-14-5-9-19(27)21(12-14)30-2/h4-13,26-28H,1-3H3/b7-4+,17-10-","m_plus_h":"451.1388","m_plus_na":"473.1207","origin_reference":{"doi":"10.1021/np050453n","pmid":16499338,"authors":"Lee, In-Kyoung; Seok, Soon-Ja; Kim, Wan-Kyu; Yun, Bong-Sik","title":"Hispidin derivatives from the mushroom Inonotus xeranticus and their antioxidant activity","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"2","pages":"299-301"},"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":"10.1021/np050453n","structure_smiles":"CC1(/C(=C\\C2=CC(=C(C=C2)O)O)/C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006227"}],"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=C(O)C=CC(\\C=C\\C2=CC3=C(\\C(=C\\C4=CC(O)=C(O)C=C4)C(C)(OC)O3)C(=O)O2)=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=XCJITIROISCLRT-GAGKHWTPSA-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","Acetals","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Catechols","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketals","Lactones","Methoxybenzenes","Methoxyphenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Pyranones and derivatives","Pyrans","Styrenes","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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["Methoxyphenol","Phenoxy compound","Phenol ether","Styrene","Methoxybenzene","Catechol","Anisole","Pyranone","Ketal","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","1-hydroxy-4-unsubstituted benzenoid","Pyran","Monocyclic benzene moiety","Heteroaromatic compound","Vinylogous ester","Lactone","Acetal","Oxacycle","Ether","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"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/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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/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/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/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/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":["methoxybenzene (CHEBI:51683)","catechols (CHEBI:33566)","benzenes (CHEBI:22712)","styrenes (CHEBI:26799)","aromatic ether (CHEBI:35618)","ketal (CHEBI:59777)","phenols (CHEBI:33853)","pyranone (CHEBI:37963)","organic aromatic compound (CHEBI:33659)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}