{"id":13244,"npaid":"NPA013244","original_name":"Ochracenomicin A","mol_formula":"C19H16O6","mol_weight":"340.3310","exact_mass":"340.0947","inchikey":"HRKDTQUJICJRIH-UHFFFAOYSA-N","smiles":"CC1CC(=O)C2(C3=C(C=CC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O","cluster_id":3193,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H16O6/c1-9-7-13(21)19(25)15-11(5-6-18(19,24)8-9)16(22)14-10(17(15)23)3-2-4-12(14)20/h2-6,9,20,24-25H,7-8H2,1H3","m_plus_h":"341.1020","m_plus_na":"363.0839","origin_reference":{"doi":"10.7164/antibiotics.48.335","pmid":7775274,"authors":"IGARASHI, MASAYUKI; SASAO, CHIAKI; YOSHIDA, ATSUHITO; NAGANAWA, HIROSHI; HAMADA, MASA; TAKEUCHI, TOMIO","title":"Ochracenomicins A, B and C, New Benz(a)anthraquinone Antibiotics from Amicolatopsis sp","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"4","pages":"335-337"},"origin_organism":{"id":2671,"type":"Bacterium","genus":"Amycolatopsis","species":"sp. MJ347-81F4","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.335","structure_smiles":"CC1CC(=O)C2(C3=C(C=CC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022485"}],"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":"CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)C1=C(C=CC=C1O)C3=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=HRKDTQUJICJRIH-UHFFFAOYSA-N","subclass":null,"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Angucyclines","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketones","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Polyols","Quinones","Tertiary alcohols","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","9,10-anthraquinone","Anthraquinone","Hydroxyanthraquinone","Naphthalene","Aryl ketone","Quinone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Vinylogous acid","Tertiary alcohol","Cyclic alcohol","1,2-diol","Ketone","Polyol","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Alcohol","Organooxygen compound","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/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"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/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/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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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":[{"source":"CHEBI","source_id":"CHEBI:66807","annotations":["phenols","quinone","angucycline antibiotic"]}],"predicted_chebi_terms":["hydroxyanthraquinones (CHEBI:37485)","naphthalenes (CHEBI:25477)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","angucycline (CHEBI:48130)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Angucyclines (PK08)"]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}