{"id":6989,"npaid":"NPA006989","original_name":"PI-087","mol_formula":"C49H58O18","mol_weight":"934.9850","exact_mass":"934.3623","inchikey":"UKWGAYLBMIKNLS-XURVNGJNSA-N","smiles":"C[C@H]1[C@H](CC[C@@H](O1)O[C@]2(CC(=O)[C@@]3(C4=C(C=C[C@@]3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)O)C)O[C@H]8CC[C@@H]([C@@H](O8)C)O[C@H]9C=CC(=O)[C@@H](O9)C","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1","m_plus_h":"935.3696","m_plus_na":"957.3515","origin_reference":{"doi":"10.1248/cpb.37.3429","pmid":2632093,"authors":"Kawashima, A; Kishimura, Y; Tamai, M; Hanada, K","title":"New platelet aggregation inhibitors","journal":"Chemical and Pharmaceutical Bulletin","year":1989,"volume":"37","issue":"12","pages":"3429-3431"},"origin_organism":{"id":2246,"type":"Bacterium","genus":"Streptomyces","species":"matensis A-6621","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":"10.1248/cpb.37.3429","structure_smiles":"C[C@H]1[C@H](CC[C@@H](O1)O[C@]2(CC(=O)[C@@]3(C4=C(C=C[C@@]3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)O)C)O[C@H]8CC[C@@H]([C@@H](O8)C)O[C@H]9C=CC(=O)[C@@H](O9)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014684"}],"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":"C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)C2=C(C=CC([C@H]3C[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)C(=O)C=C5)[C@@H](C)O3)=C2O)C4=O)O[C@H]1C","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=UKWGAYLBMIKNLS-XURVNGJNSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Angucyclines","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Dialkyl ethers","Dihydropyranones","Ethers","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketones","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Phenylpropanoids and polyketides","Polyols","Pyranones and derivatives","Pyrans","Quinones","Secondary alcohols","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","Quinone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","Dihydropyranone","Oxane","Pyran","Benzenoid","Tertiary alcohol","Cyclic alcohol","Vinylogous acid","Cyclic ketone","Secondary alcohol","Ketone","Acetal","Dialkyl ether","Oxacycle","Ether","Organoheterocyclic compound","Polyol","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Organic oxide","Carbonyl group","Organooxygen compound","Aromatic heteropolycyclic 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/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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":["hydroxyanthraquinones (CHEBI:37485)","naphthalenes (CHEBI:25477)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","pyranone (CHEBI:37963)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","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)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Angucyclines (PK08)"]},"npclassifier":{"isglycoside":true,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}