{"id":3262,"npaid":"NPA003262","original_name":"Inoscavin A","mol_formula":"C25H18O9","mol_weight":"462.4100","exact_mass":"462.0951","inchikey":"ZGKUEJPXTILOCD-GORDUTHDSA-N","smiles":"CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O","cluster_id":1838,"node_id":846,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+","m_plus_h":"463.1024","m_plus_na":"485.0843","origin_reference":{"doi":"10.1016/s0040-4039(99)01406-9","pmid":null,"authors":"Kim, Jong-Pyung; Yun, Bong-Sik; Young, Key Shim; Yoo, Ick-Dong","title":"Inoscavin A, a new free radical scavenger from the mushroom Inonotus xeranticus","journal":"Tetrahedron Letters","year":1999,"volume":"40","issue":"36","pages":"6643-6644"},"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/s0040-4039(99)01406-9","structure_smiles":"CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC1=CC(=O)C2(O1)C(OC1=C2C(=O)OC(\\C=C\\C2=CC(O)=C(O)C=C2)=C1)C1=CC(O)=C(O)C=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=ZGKUEJPXTILOCD-GORDUTHDSA-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","Alkyl aryl ethers","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Catechols","Chemical entities","Dihydrofurans","Ethers","Furanones","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 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 catechols. These are compounds containing a 1,2-benzenediol moiety.","substituents":["Catechol","Styrene","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Pyranone","Monocyclic benzene moiety","3-furanone","Pyran","Dihydrofuran","Heteroaromatic compound","Vinylogous ester","Lactone","Ketone","Ether","Oxacycle","Organoheterocyclic compound","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Aromatic heteropolycyclic 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/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/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/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},{"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/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/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/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)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxolanes (CHEBI:26912)","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)","catechols (CHEBI:33566)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","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)","dihydrofuran (CHEBI:51659)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","benzenediols (CHEBI:33570)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}