{"id":13471,"npaid":"NPA013471","original_name":"Actinopolymorphol A","mol_formula":"C15H20O4","mol_weight":"264.3210","exact_mass":"264.1362","inchikey":"MBBUAYGAOIYKHW-HNNXBMFYSA-N","smiles":"CC(C)CC(=O)[C@H](CC1=CC=C(C=C1)O)OC(=O)C","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O4/c1-10(2)8-14(18)15(19-11(3)16)9-12-4-6-13(17)7-5-12/h4-7,10,15,17H,8-9H2,1-3H3/t15-/m0/s1","m_plus_h":"265.1435","m_plus_na":"287.1254","origin_reference":{"doi":"10.1016/j.bcp.2010.06.030","pmid":20599778,"authors":"Powell, Emily; Huang, Sheng-Xiong; Xu, Yong; Rajski, Scott R; Wang, Yidan; Peters, Noel; Guo, Song; Xu, H Eric; Hoffmann, F Michael; Shen, Ben; Xu, Wei","title":"Identification and characterization of a novel estrogenic ligand actinopolymorphol A","journal":"Biochemical Pharmacology","year":2010,"volume":"80","issue":"8","pages":"1221-1229"},"origin_organism":{"id":2164,"type":"Bacterium","genus":"Actinopolymorpha","species":"rutilus","taxon":{"id":260,"name":"Actinopolymorpha","rank":"genus","taxon_db":"lpsn","external_id":"517164","ncbi_id":117156,"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":258,"name":"Propionibacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85009},{"id":259,"name":"Actinopolymorphaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2805400}]}},"syntheses":["10.1021/ol1013526"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bcp.2010.06.030","structure_smiles":"CC(C)CC(=O)[C@H](CC1=CC=C(C=C1)O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009336"}],"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":"CC(C)CC(=O)[C@H](CC1=CC=C(O)C=C1)OC(C)=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=MBBUAYGAOIYKHW-HNNXBMFYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols"],"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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.","substituents":["1-hydroxy-2-unsubstituted benzenoid","Alpha-acyloxy ketone","Monocyclic benzene moiety","Ketone","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}