{"id":14616,"npaid":"NPA014616","original_name":"Daidzein 7-O-α-4'-anhydro-4',5'-didehydroglucuronide","mol_formula":"C21H16O9","mol_weight":"412.3500","exact_mass":"412.0794","inchikey":"XDIWRWQSZCWABS-DLVCFXQMSA-N","smiles":"C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H16O9/c22-11-3-1-10(2-4-11)14-9-28-16-7-12(5-6-13(16)18(14)24)29-21-19(25)15(23)8-17(30-21)20(26)27/h1-9,15,19,21-23,25H,(H,26,27)/t15-,19+,21-/m0/s1","m_plus_h":"413.0867","m_plus_na":"435.0686","origin_reference":{"doi":"10.1080/14786419.2015.1046869","pmid":26135058,"authors":"Deng, Jing-Jing; Lu, Chun-Hua","title":"Two new isoflavone 7-O-α-4'-anhydro-4',5'-didehydroglucuronides from Streptomyces sp. LZ35 ΔgdmAI","journal":"Natural Product Research","year":2016,"volume":"30","issue":"2","pages":"180-184"},"origin_organism":{"id":2366,"type":"Bacterium","genus":"Streptomyces","species":"sp. LZ35 ŒîgdmAI","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":"10.1080/14786419.2015.1046869","structure_smiles":"C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014377"}],"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":"[H][C@]1(O)C=C(O[C@]([H])(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@]1([H])O)C(O)=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=XDIWRWQSZCWABS-DLVCFXQMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002901","name":"Isoflav-2-enes","chemont_id":"CHEMONTID:0002901","description":"Flavonoids with a structure based on the 3-phenylchromene skeleton, with a double bond between the C2 and C3 carbon atoms of the chromene moiety."},"ancestors":["1,2-diols","1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chromones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isoflav-2-enes","Isoflavones","Isoflavonoids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","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 isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.","substituents":["Isoflavone","Chromone","1-benzopyran","Benzopyran","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Phenol","Benzenoid","Pyran","Monocyclic benzene moiety","Heteroaromatic compound","Secondary alcohol","1,2-diol","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["chromones (CHEBI:23238)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoflavones (CHEBI:38757)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","isoflavonoid (CHEBI:50753)"],"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"]}}