{"id":7174,"npaid":"NPA007174","original_name":"U-77863","mol_formula":"C10H11NO","mol_weight":"161.2040","exact_mass":"161.0841","inchikey":"GLJWZMYXVRYLPB-VOTSOKGWSA-N","smiles":"CC1=CC=CC=C1/C=C/C(=O)N","cluster_id":3232,"node_id":2459,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H11NO/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H2,11,12)/b7-6+","m_plus_h":"162.0914","m_plus_na":"184.0733","origin_reference":{"doi":"10.7164/antibiotics.45.1827","pmid":1490873,"authors":"HARPER, DON E.; WELCH, DANNY R.;","title":"Isolation, purification, synthesis, and antiinvasive/antimetastatic activity of U-77863 AND U-77864 from Streptomyces griseoluteus, strain WS6724","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"12","pages":"1827-1836"},"origin_organism":{"id":3341,"type":"Bacterium","genus":"Streptomyces","species":"griseoluteus","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":"10.7164/antibiotics.45.1827","structure_smiles":"CC1=CC=CC=C1/C=C/C(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005127"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"CC1=CC=CC=C1\\C=C\\C(N)=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=GLJWZMYXVRYLPB-VOTSOKGWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"ancestors":["Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cinnamic acid amides","Cinnamic acids and derivatives","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenylpropanoids and polyketides","Primary carboxylic acid amides","Styrenes","Toluenes"],"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 cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.","substituents":["Cinnamic acid amide","Styrene","Toluene","Monocyclic benzene moiety","Benzenoid","Carboxamide group","Primary carboxylic acid amide","Carboxylic acid derivative","Organooxygen compound","Organonitrogen compound","Organic oxide","Organic oxygen compound","Carbonyl group","Organic nitrogen compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","toluenes (CHEBI:27024)","carboxamide (CHEBI:37622)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cinnamamides (CHEBI:23247)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","olefinic compound (CHEBI:78840)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cinnamic acid amides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Phenylpropanoids (C6-C3)"]}}