{"id":20049,"npaid":"NPA020049","original_name":"cis-Dihydro-8-hydroxyblennolide H","mol_formula":"C16H18O7","mol_weight":"322.3130","exact_mass":"322.1053","inchikey":"OFCZYAPTCLNKHM-IXYMDDJUSA-N","smiles":"C[C@@H]1C[C@H]([C@H]2C(=O)C3=C(C=CC=C3O)O[C@@]2([C@H]1O)C(=O)OC)O","cluster_id":3457,"node_id":692,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H18O7/c1-7-6-9(18)12-13(19)11-8(17)4-3-5-10(11)23-16(12,14(7)20)15(21)22-2/h3-5,7,9,12,14,17-18,20H,6H2,1-2H3/t7-,9-,12+,14+,16+/m1/s1","m_plus_h":"323.1126","m_plus_na":"345.0945","origin_reference":{"doi":"10.1016/j.bmc.2016.11.059","pmid":27964996,"authors":"El-Elimat T; Raja HA; Day CS; McFeeters H; McFeeters RL; Oberlies NH","title":"α-Pyrone derivatives, tetra/hexahydroxanthones, and cyclodepsipeptides from two freshwater fungi.","journal":"Bioorganic and Medicinal Chemistry","year":2017,"volume":"25","issue":"2","pages":"795-804"},"origin_organism":{"id":5615,"type":"Fungus","genus":"Clohesyomyces","species":"sp.","taxon":{"id":1333,"name":"Clohesyomyces","rank":"genus","taxon_db":"mycobank","external_id":"11448","ncbi_id":1231656,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmc.2016.11.059","structure_smiles":"C[C@@H]1C[C@H]([C@H]2C(=O)C3=C(C=CC=C3O)O[C@@]2([C@H]1O)C(=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"[H][C@@]1(C)C[C@@]([H])(O)[C@@]2([H])C(=O)C3=C(O)C=CC=C3O[C@]2(C(=O)OC)[C@@]1([H])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=OFCZYAPTCLNKHM-IXYMDDJUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzopyrans","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Cyclic alcohols and derivatives","Dibenzopyrans","Ethers","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Secondary alcohols","Vinylogous acids","Xanthenes","Xanthones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.","substituents":["Xanthone","Chromone","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Beta-hydroxy acid","Alkyl aryl ether","Benzenoid","Hydroxy acid","Vinylogous acid","Methyl ester","Cyclic alcohol","Secondary alcohol","Ketone","Carboxylic acid ester","Oxacycle","Polyol","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."}],"alternative_parents":[{"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/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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["chromones (CHEBI:23238)","aromatic ketone (CHEBI:76224)","3-hydroxy carboxylic acid (CHEBI:61355)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","hydroxy carboxylic acid (CHEBI:24669)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","alcohol (CHEBI:30879)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Methyl xanthones"],"pathway_results":["Polyketides"],"superclass_results":["Xanthones"]}}