{"id":17545,"npaid":"NPA017545","original_name":"Nocarbenzoxazole A","mol_formula":"C16H12N2O5","mol_weight":"312.2810","exact_mass":"312.0746","inchikey":"VGZJCPODYDTPMO-UHFFFAOYSA-N","smiles":"CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)C(=O)O)O","cluster_id":626,"node_id":556,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H12N2O5/c1-8(19)17-11-6-9(2-4-13(11)20)15-18-12-7-10(16(21)22)3-5-14(12)23-15/h2-7,20H,1H3,(H,17,19)(H,21,22)","m_plus_h":"313.0819","m_plus_na":"335.0638","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00031","pmid":26270803,"authors":"Sun, Mingwei; Zhang, Xiaomei; Hao, Huilin; Li, Wenjun; Lu, Chunhua","title":"Nocarbenzoxazoles A-G, Benzoxazoles Produced by Halophilic Nocardiopsis lucentensis DSM 44048","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"8","pages":"2123-2127"},"origin_organism":{"id":453,"type":"Bacterium","genus":"Nocardiopsis","species":"lucentensis DSM 44048","taxon":{"id":221,"name":"Nocardiopsis","rank":"genus","taxon_db":"lpsn","external_id":"516184","ncbi_id":2013,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":219,"name":"Nocardiopsaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":83676}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00031","structure_smiles":"CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014547"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"CC(=O)Nc1cc(ccc1O)-c1nc2cc(ccc2o1)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=VGZJCPODYDTPMO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000083","name":"Oxazoles","chemont_id":"CHEMONTID:0000083","description":"Compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetamides","Acetanilides","Anilides","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Benzoxazoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","N-acetylarylamines","N-arylamides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Phenols","Phenyl-1,3-oxazoles","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.","substituents":["Phenyl-1,3-oxazole","Acetanilide","Benzoxazole","N-acetylarylamine","Anilide","N-arylamide","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Heteroaromatic compound","Acetamide","Carboxamide group","Secondary carboxylic acid amide","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Oxacycle","Azacycle","Organic oxygen compound","Organic nitrogen compound","Organic oxide","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Organopnictogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004342","name":"Phenyl-1,3-oxazoles","chemont_id":"CHEMONTID:0004342","description":"Aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001846","name":"Acetanilides","chemont_id":"CHEMONTID:0001846","description":"Organic compounds containing an acetamide group conjugated to a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004506","name":"N-acetylarylamines","chemont_id":"CHEMONTID:0004506","description":"Acetamides where one or more amide hydrogens is substituted by an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000302","name":"Benzoxazoles","chemont_id":"CHEMONTID:0000302","description":"Organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively."},{"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/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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":["anilide (CHEBI:13248)","N-acetylarylamine (CHEBI:13790)","benzoxazole (CHEBI:46700)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","oxazole (CHEBI:35790)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","aromatic amide (CHEBI:62733)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenoxazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}