{"id":4279,"npaid":"NPA004279","original_name":"Actinopolymorphol C","mol_formula":"C18H16N2O2","mol_weight":"292.3380","exact_mass":"292.1212","inchikey":"ZTMRSAAMNPFCIE-UHFFFAOYSA-N","smiles":"C1=CC(=CC=C1CC2=CN=C(C=N2)CC3=CC=C(C=C3)O)O","cluster_id":2243,"node_id":1779,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H16N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,11-12,21-22H,9-10H2","m_plus_h":"293.1285","m_plus_na":"315.1104","origin_reference":{"doi":"10.1021/ol1013526","pmid":20593804,"authors":"Huang, Sheng-Xiong; Powell, Emily; Rajski, Scott R; Zhao, Li-Xing; Jiang, Cheng-Lin; Duan, Yanwen; Xu, Wei; Shen, Ben","title":"Discovery and total synthesis of a new estrogen receptor heterodimerizing actinopolymorphol A from Actinopolymorpha rutilus","journal":"Organic Letters","year":2010,"volume":"12","issue":"15","pages":"3525-3527"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol1013526","structure_smiles":"C1=CC(=CC=C1CC2=CN=C(C=N2)CC3=CC=C(C=C3)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009332"}],"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":"OC1=CC=C(CC2=CN=C(CC3=CC=C(O)C=C3)C=N2)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=ZTMRSAAMNPFCIE-UHFFFAOYSA-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","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenols","Pyrazines"],"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","Pyrazine","Monocyclic benzene moiety","Heteroaromatic compound","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic 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/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrazines (CHEBI:38314)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrazine and Piperazine alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}