{"id":16468,"npaid":"NPA016468","original_name":"Eupenifeldin","mol_formula":"C33H40O7","mol_weight":"548.6760","exact_mass":"548.2774","inchikey":"BWTQHPFSWXJOGP-HFEZHTETSA-N","smiles":"CC1=CC(=O)C(O)=CC2=C1C[C@@H]1C[C@@H](O)[C@]3(C)OC4=C(C[C@@H]3CC(C)(C)C=CC[C@@]1(C)O2)C(C)=CC(=O)C(O)=C4","cluster_id":4555,"node_id":3331,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/t20-,21-,30-,32-,33-/m1/s1","m_plus_h":"549.2847","m_plus_na":"571.2666","origin_reference":{"doi":"10.7164/antibiotics.46.1082","pmid":8360103,"authors":"Mayerl; Gao; Huang; Klohr; Matson; Gustavson; Pirnik; Berry; Fairchild; Rose","title":"Eupenifeldin, a novel cytotoxic bistropolone from Eupenicillium brefeldianum","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"7","pages":"1082-1088"},"origin_organism":{"id":5127,"type":"Fungus","genus":"Eupenicillium","species":"brefeldiaum ATCC 74184","taxon":{"id":1245,"name":"Eupenicillium","rank":"genus","taxon_db":"mycobank","external_id":"1933","ncbi_id":null,"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":"10.7164/antibiotics.46.1082","structure_smiles":"CC1=CC(=O)C(O)=CC2=C1C[C@@H]1C[C@@H](O)[C@]3(C)OC4=C(C[C@@H]3CC(C)(C)C=CC[C@@]1(C)O2)C(C)=CC(=O)C(O)=C4","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022894"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001650","name":"Tropones","chemont_id":"CHEMONTID:0001650","description":"Compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group."},"smiles":"CC1=CC(=O)C(O)=CC2=C1CC1CC(O)C3(C)OC4=C(CC3CC(C)(C)C=CCC1(C)O2)C(C)=CC(=O)C(O)=C4","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=BWTQHPFSWXJOGP-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001674","name":"Tropolones","chemont_id":"CHEMONTID:0001674","description":"Compounds containing tropone ring with a hydroxyl group at ring position 2."},"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Carbonyl compounds","Chemical entities","Cyclic ketones","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Tropolones","Tropones"],"superclass":{"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."},"description":"This compound belongs to the class of organic compounds known as tropolones. These are compounds containing tropone ring with a hydroxyl group at ring position 2.","substituents":["Tropolone","Alkyl aryl ether","Cyclic ketone","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Organic oxygen compound","Organic oxide","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001674","name":"Tropolones","chemont_id":"CHEMONTID:0001674","description":"Compounds containing tropone ring with a hydroxyl group at ring position 2."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic 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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}