{"id":5322,"npaid":"NPA005322","original_name":"AH-1763 IIa","mol_formula":"C22H18O6","mol_weight":"378.3800","exact_mass":"378.1103","inchikey":"ONHCPBOKJBCMAX-UHFFFAOYSA-N","smiles":"CC1=C2C(=O)C=C(OC2=C3C(=C1)C(=O)C4=C(C3=O)C(=CC=C4)O)C(C)C(C)O","cluster_id":2228,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H18O6/c1-9-7-13-19(21(27)18-12(20(13)26)5-4-6-14(18)24)22-17(9)15(25)8-16(28-22)10(2)11(3)23/h4-8,10-11,23-24H,1-3H3","m_plus_h":"379.1176","m_plus_na":"401.0995","origin_reference":{"doi":"10.7164/antibiotics.50.828","pmid":9402987,"authors":"Uyeda, M; Yokomizo, K; Ito, A; Nakayama, K; Watanabe, H; Kido, Y","title":"A new antiherpetic agent, AH-1763 IIa, produced by Streptomyces cyaneus strain no. 1763","journal":"Journal of Antibiotics","year":1997,"volume":"50","issue":"10","pages":"828-832"},"origin_organism":{"id":2795,"type":"Bacterium","genus":"Streptomyces","species":"cyaneus","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":["10.1002/anie.200601992"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.50.828","structure_smiles":"CC1=C2C(=O)C=C(OC2=C3C(=C1)C(=O)C4=C(C3=O)C(=CC=C4)O)C(C)C(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023568"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"CC(O)C(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O1","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=ONHCPBOKJBCMAX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Secondary alcohols","Vinylogous acids"],"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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.","substituents":["9,10-anthraquinone","Anthraquinone","Naphthopyranone","Naphthopyran","Chromone","Benzopyran","1-benzopyran","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Phenol","Pyran","Heteroaromatic compound","Vinylogous acid","Ketone","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (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/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":["benzochromenone (CHEBI:64986)","chromones (CHEBI:23238)","aromatic ketone (CHEBI:76224)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}