{"id":30617,"npaid":"NPA030617","original_name":"Nocardiopsistin B","mol_formula":"C21H16O7","mol_weight":"380.3520","exact_mass":"380.0896","inchikey":"QGYKATBWAIDMKB-UHFFFAOYSA-N","smiles":"CC(C)C1(O)CC(=O)C2=C3C(=O)C4=C(C(=O)C3=C(O)C=C2C1=O)C(O)=CC=C4","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H16O7/c1-8(2)21(28)7-13(24)14-10(20(21)27)6-12(23)16-17(14)18(25)9-4-3-5-11(22)15(9)19(16)26/h3-6,8,22-23,28H,7H2,1-2H3","m_plus_h":"381.0969","m_plus_na":"403.0788","origin_reference":{"doi":"10.1016/j.synbio.2018.10.008","pmid":30417139,"authors":"Xu, D; Nepal, KK; Chen, J; Harmody, D; Zhu, H; McCarthy, PJ; Wright, AE; Wang, G","title":"Nocardiopsistins A-C: New angucyclines with anti-MRSA activity isolated from a marine sponge-derived Nocardiopsis sp. HB-J378.","journal":"Synthetic and Systems Biotechnology","year":2018,"volume":"3","issue":"4","pages":"246-251"},"origin_organism":{"id":10250,"type":"Bacterium","genus":"Nocardiopsis","species":"sp. HB-J378","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":"10.1016/j.synbio.2018.10.008","structure_smiles":"CC(C)C1(O)CC(=O)C2=C3C(=O)C4=C(C(=O)C3=C(O)C=C2C1=O)C(O)=CC=C4","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002504"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003415","name":"Angucyclines","chemont_id":"CHEMONTID:0003415","description":"Polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone."},"smiles":"CC(C)C1(O)CC(=O)C2=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C(O)C=C2C1=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=QGYKATBWAIDMKB-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acyloins","Alcohols and polyols","Angucyclines","Anthracenes","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Diterpenoids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenanthrols","Phenols","Phenylpropanoids and polyketides","Polyols","Prenol lipids","Quinones","Tanshinones, isotanshinones, and derivatives","Tertiary alcohols","Tetralins","Vinylogous acids"],"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 angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.","substituents":["Angucycline core","Tanshinone skeleton","Anthraquinone","9,10-anthraquinone","Phenanthrol","Phenanthrene","Anthracene","Tetralin","Aryl alkyl ketone","Aryl ketone","Quinone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Acyloin","Vinylogous acid","Tertiary alcohol","Ketone","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003415","name":"Angucyclines","chemont_id":"CHEMONTID:0003415","description":"Polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002548","name":"Tanshinones, isotanshinones, and derivatives","chemont_id":"CHEMONTID:0002548","description":"A group of abietane-type norditerpenoid quinones."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["abietane diterpenoid (CHEBI:36762)","anthraquinone (CHEBI:22580)","phenanthrol (CHEBI:25962)","tetralins (CHEBI:36786)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","angucycline (CHEBI:48130)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","diterpenoid (CHEBI:23849)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","phenanthrenes (CHEBI:25961)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Abietane diterpenoids (PR010405)","Angucyclines (PK08)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}