{"id":26978,"npaid":"NPA026978","original_name":"Macrosporusone C","mol_formula":"C26H19ClO8","mol_weight":"494.8830","exact_mass":"494.0768","inchikey":"UXXZSFFKIYEEMU-SQOVJYTMSA-N","smiles":"CC(=O)O[C@H]1[C@@H]2C(=O)C3=C4C(=C(O)C=C3C)C(=O)OC[C@@]41C1=C2C2=C(C=C(O)C=C2C)C(Cl)=C1O","cluster_id":73,"node_id":68,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H19ClO8/c1-8-4-11(29)6-12-14(8)17-18-22(31)15-9(2)5-13(30)16-19(15)26(7-34-25(16)33,24(18)35-10(3)28)20(17)23(32)21(12)27/h4-6,18,24,29-30,32H,7H2,1-3H3/t18-,24-,26-/m0/s1","m_plus_h":"495.0841","m_plus_na":"517.0660","origin_reference":{"doi":"10.1016/j.fitote.2019.03.015","pmid":30898727,"authors":"Chaiyosang, Boonyanoot; Kanokmedhakul, Kwanjai; Sanmanoch, Wareerat; Boonlue, Sophon; Hadsadee, Sarinya; Jungsuttiwong, Siriporn; Kanokmedhakul, Somdej","title":"Bioactive oxaphenalenone dimers from the fungus Talaromyces macrosporus KKU-1NK8","journal":"Fitoterapia","year":2019,"volume":"134","issue":null,"pages":"429-434"},"origin_organism":{"id":9616,"type":"Fungus","genus":"Talaromyces","species":"macrosporus KKU-1NK8","taxon":{"id":1250,"name":"Talaromyces","rank":"genus","taxon_db":"mycobank","external_id":"5347","ncbi_id":5094,"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},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2019.03.015","structure_smiles":"CC(=O)O[C@H]1[C@@H]2C(=O)C3=C4C(=C(O)C=C3C)C(=O)OC[C@@]41C1=C2C2=C(C=C(O)C=C2C)C(Cl)=C1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019409"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000019","name":"Dibenzocycloheptenes","chemont_id":"CHEMONTID:0000019","description":"Compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring."},"smiles":"CC(=O)O[C@H]1[C@H]2C3=C(C(O)=C(Cl)C4=C3C(C)=CC(O)=C4)[C@@]11COC(=O)C3=C(O)C=C(C)C(C2=O)=C13","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=UXXZSFFKIYEEMU-SQOVJYTMSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Alcohols and polyols","Aryl alkyl ketones","Aryl chlorides","Aryl halides","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloronaphthalenes","Dibenzocycloheptenes","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Indanes","Ketones","Lactones","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Tetralins","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.","substituents":["Dibenzocycloheptene","Chloronaphthalene","2-naphthol","2-benzopyran","Tetralin","Naphthalene","Isochromane","Benzopyran","Indane","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Dicarboxylic acid or derivatives","Aryl halide","Aryl chloride","Vinylogous acid","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000019","name":"Dibenzocycloheptenes","chemont_id":"CHEMONTID:0000019","description":"Compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring."},"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/C0004794","name":"Chloronaphthalenes","chemont_id":"CHEMONTID:0004794","description":"Aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom."},{"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/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","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 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},{"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/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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":["naphthols (CHEBI:25392)","naphthalenes (CHEBI:25477)","organochlorine compound (CHEBI:36683)","tetralins (CHEBI:36786)","2-benzopyran (CHEBI:38444)","indanes (CHEBI:46940)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzannulene (CHEBI:35641)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}