{"id":8963,"npaid":"NPA008963","original_name":"Psi-tectorigenin","mol_formula":"C16H12O6","mol_weight":"300.2660","exact_mass":"300.0634","inchikey":"UYLQOGTYNFVQQX-UHFFFAOYSA-N","smiles":"COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3","m_plus_h":"301.0707","m_plus_na":"323.0526","origin_reference":{"doi":"10.7164/antibiotics.28.947","pmid":1206008,"authors":"CHIMURA, HIDEO; SAWA, TSUTOMU; KUMADA, YOSHKI, NAGANAWA, HIROSHI, MATSUZAKI, MEIKI; TAKITA, TOMOSHISA; HAMADA, MASA; TAKEUCHI, TOMIO; UMEZAWA, HAMAO","title":"ISOLATION OF ISOFLAVONES INHIBITING DOPA DECARBOXYLASE FROM FUNGI AND STREPTOMYCES","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"12","pages":"947-952"},"origin_organism":{"id":3763,"type":"Bacterium","genus":"Chainia","species":"iSP 5174","taxon":{"id":279,"name":"Chainia","rank":"genus","taxon_db":"lpsn","external_id":"515351","ncbi_id":null,"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":"10.7164/antibiotics.28.947","structure_smiles":"COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004199"}],"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":"COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=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=UYLQOGTYNFVQQX-UHFFFAOYSA-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-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Chemical entities","Chromones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxyisoflavonoids","Isoflav-2-enes","Isoflavones","Isoflavonoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Vinylogous acids"],"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":["Hydroxyisoflavonoid","Isoflavone","Chromone","Benzopyran","1-benzopyran","Anisole","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Pyranone","Monocyclic benzene moiety","Pyran","Benzenoid","Heteroaromatic compound","Vinylogous acid","Organoheterocyclic compound","Oxacycle","Ether","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","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/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/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"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/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/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/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/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/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":[{"source":"LIPID MAPS","source_id":"LMPK12050429","annotations":["Isoflavonoids"]}],"predicted_chebi_terms":["isoflavonoid (CHEBI:50753)","organic hydroxy compound (CHEBI:33822)","chromones (CHEBI:23238)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoflavones (CHEBI:38757)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Isoflavonoids (PK1205)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Isoflavones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Isoflavonoids"]}}