{"id":12533,"npaid":"NPA012533","original_name":"Eucapsitrione","mol_formula":"C21H10O6","mol_weight":"358.3050","exact_mass":"358.0477","inchikey":"SQYXINNIHPQYPE-UHFFFAOYSA-N","smiles":"C1=CC2=C(C(=C1)O)C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O","cluster_id":null,"node_id":null,"has_exclusions":true,"synonyms":[],"inchi":"InChI=1S/C21H10O6/c22-12-5-1-3-8-14-10(19(25)15(8)12)7-11-17(20(14)26)21(27)16-9(18(11)24)4-2-6-13(16)23/h1-7,22-23,26H","m_plus_h":"359.0550","m_plus_na":"381.0369","origin_reference":{"doi":"10.1021/np100299v","pmid":20795743,"authors":"Sturdy, Megan; Krunic, Aleksej; Cho, Sanghyun; Franzblau, Scott; Orjala, Jimmy","title":"Eucapsitrione, an anti- mycobacterium tuberculosis anthraquinone derivative from the cultured freshwater cyanobacterium Eucapsis sp","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"8","pages":"1441-1443"},"origin_organism":{"id":4488,"type":"Bacterium","genus":"Eucapsis","species":"sp. 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These are organic compounds containing a system of three linearly fused benzene rings.","substituents":["Anthracene","1-naphthol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Vinylogous acid","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"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/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":["naphthols (CHEBI:25392)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthracenes (CHEBI:46955)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}