{"id":21653,"npaid":"NPA021653","original_name":"1-O-methyl-6-O-(α-D-ribofuranosyl)emodin","mol_formula":"C21H20O9","mol_weight":"416.3820","exact_mass":"416.1107","inchikey":"YSOKOLXNOPRZHN-STCFGPAYSA-N","smiles":"CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)OC","cluster_id":19,"node_id":19,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1","m_plus_h":"417.1180","m_plus_na":"439.0999","origin_reference":{"doi":"10.1038/ja.2017.39","pmid":28352106,"authors":"Lee, Changyeol; Kim, Soonok; Li, Wei; Bang, Sunghee; Lee, Hanna; Lee, Hyun-Jung; Noh, Eun-Young; Park, Jung-Eun; Bang, Woo Young; Shim, Sang Hee","title":"Bioactive secondary metabolites produced by an endophytic fungus Gaeumannomyces sp. JS0464 from a maritime halophyte Phragmites communis","journal":"Journal of Antibiotics","year":2017,"volume":"70","issue":"6","pages":"737-742"},"origin_organism":{"id":6775,"type":"Fungus","genus":"Gaeumannomyces","species":"sp. JS0464","taxon":{"id":1121,"name":"Gaeumannomyces","rank":"genus","taxon_db":"mycobank","external_id":"2026","ncbi_id":29849,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1119,"name":"Magnaporthales","rank":"order","taxon_db":"mycobank","external_id":"0","ncbi_id":639021},{"id":1120,"name":"Magnaporthaceae","rank":"family","taxon_db":"mycobank","external_id":"81963","ncbi_id":81093}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2017.39","structure_smiles":"CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016396"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"[H][C@]1(CO)O[C@]([H])(OC2=CC3=C(C(O)=C2)C(=O)C2=C(C=C(C)C=C2OC)C3=O)[C@]([H])(O)[C@]1([H])O","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=YSOKOLXNOPRZHN-STCFGPAYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pentoses","Phenol ethers","Phenolic glycosides","Phenols","Primary alcohols","Secondary alcohols","Tetrahydrofurans","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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.","substituents":["Anthraquinone","9,10-anthraquinone","Phenolic glycoside","O-glycosyl compound","Glycosyl compound","Pentose monosaccharide","Aryl ketone","Anisole","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Monosaccharide","Vinylogous acid","Tetrahydrofuran","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001497","name":"Pentoses","chemont_id":"CHEMONTID:0001497","description":"Monosaccharides in which the carbohydrate moiety contains five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/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/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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["glycoside (CHEBI:24400)","pentose (CHEBI:25901)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}