{"id":18563,"npaid":"NPA018563","original_name":"AJI9561","mol_formula":"C22H14N2O5","mol_weight":"386.3630","exact_mass":"386.0903","inchikey":"OKZZJMABRRSZAW-UHFFFAOYSA-N","smiles":"CC1=C(C(=CC=C1)O)C2=NC3=C(C=CC=C3O2)C4=NC5=C(C=CC=C5O4)C(=O)O","cluster_id":3118,"node_id":2379,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H14N2O5/c1-11-5-2-8-14(25)17(11)21-24-18-12(6-3-9-15(18)29-21)20-23-19-13(22(26)27)7-4-10-16(19)28-20/h2-10,25H,1H3,(H,26,27)","m_plus_h":"387.0976","m_plus_na":"409.0795","origin_reference":{"doi":"10.7164/antibiotics.54.102","pmid":11269707,"authors":"SATO, SEIICHI; KAJIURA, TAKAYUKI; NOGUCHI, MISATO; TAKEHANA, KENJI; KOBAYASHI, TSUYOSHI; TSUJI, TAKASHI","title":"AJI9561, a New Cytotoxic Benzoxazole Derivative Produced by Streptomyces sp","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"1","pages":"102-104"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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.54.102","structure_smiles":"CC1=C(C(=CC=C1)O)C2=NC3=C(C=CC=C3O2)C4=NC5=C(C=CC=C5O4)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003634"}],"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":"Cc1cccc(O)c1-c1nc2c(cccc2o1)-c1nc2c(cccc2o1)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=OKZZJMABRRSZAW-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","1-hydroxy-4-unsubstituted benzenoids","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Benzoxazoles","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Heteroaromatic compounds","Hydrocarbon derivatives","Meta cresols","Monocarboxylic acids and derivatives","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","Toluenes"],"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","Benzoxazole","M-cresol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Toluene","Monocyclic benzene moiety","Benzenoid","Heteroaromatic compound","Oxacycle","Azacycle","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","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/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/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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/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/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":[],"predicted_chebi_terms":["benzoxazole (CHEBI:46700)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","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)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","oxazole (CHEBI:35790)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","methoxybenzene (CHEBI:51683)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}