{"id":3117,"npaid":"NPA003117","original_name":"N99-596 A","mol_formula":"C21H20O9","mol_weight":"416.3820","exact_mass":"416.1107","inchikey":"QBHNFPJUSZDRKX-UHFFFAOYSA-N","smiles":"CC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-16-6-10(2-5-14(16)23)13-8-28-15-7-11(22)3-4-12(15)18(13)25/h2-9,17,19-24,26-27H,1H3","m_plus_h":"417.1180","m_plus_na":"439.0999","origin_reference":{"doi":"10.1038/ja.2005.100","pmid":16466028,"authors":"Dong, Yuesheng; Yang, Junshan; Ren, Xiao; Zhang, Hua; He, Jiangong","title":"New aldose reductase inhibitors N99-596 A and B from Streptomyces","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"11","pages":"737-739"},"origin_organism":{"id":1951,"type":"Bacterium","genus":"Streptomyces","species":"diannanensis","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.100","structure_smiles":"CC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006215"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002506","name":"Isoflavonoids","chemont_id":"CHEMONTID:0002506","description":"Natural products derived from 3-phenylchromen-4-one."},"smiles":"CC1OC(OC2=CC(=CC=C2O)C2=COC3=C(C=CC(O)=C3)C2=O)C(O)C(O)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=QBHNFPJUSZDRKX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000507","name":"Isoflavonoid O-glycosides","chemont_id":"CHEMONTID:0000507","description":"O-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Carbohydrates and carbohydrate conjugates","Chemical entities","Chromones","Ethers","Glycosyl compounds","Heteroaromatic compounds","Hexoses","Hydrocarbon derivatives","Hydroxyisoflavonoids","Isoflav-2-enes","Isoflavones","Isoflavonoid O-glycosides","Isoflavonoids","Monosaccharides","O-glycosyl compounds","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenol ethers","Phenolic glycosides","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.","substituents":["Isoflavonoid-3p-o-glycoside","Isoflavonoid o-glycoside","Hydroxyisoflavonoid","Isoflavone","Phenolic glycoside","Hexose monosaccharide","Chromone","Glycosyl compound","O-glycosyl compound","Benzopyran","1-benzopyran","Phenoxy compound","Phenol ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyranone","Pyran","Monocyclic benzene moiety","Oxane","Monosaccharide","Benzenoid","Heteroaromatic compound","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Acetal","Polyol","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000507","name":"Isoflavonoid O-glycosides","chemont_id":"CHEMONTID:0000507","description":"O-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004154","name":"Hydroxyisoflavonoids","chemont_id":"CHEMONTID:0004154","description":"Organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000494","name":"Isoflavones","chemont_id":"CHEMONTID:0000494","description":"Polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom."},{"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/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"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/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"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/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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":["isoflavonoid (CHEBI:50753)","organic hydroxy compound (CHEBI:33822)","isoflavones (CHEBI:38757)","glycoside (CHEBI:24400)","hexose (CHEBI:18133)","chromones (CHEBI:23238)","aromatic ether (CHEBI:35618)","benzenes (CHEBI:22712)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Isoflavonoids (PK1205)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":true,"class_results":["Isoflavones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Isoflavonoids"]}}