{"id":6921,"npaid":"NPA006921","original_name":"Citrifelin A","mol_formula":"C20H22O4","mol_weight":"326.3920","exact_mass":"326.1518","inchikey":"BXIIDDHHSRQLLO-PQNMDKLMSA-N","smiles":"C[C@@H]1[C@H](O[C@@H]2C[C@@H](OC3=CC(=C(C1=C23)C)O)C4=CC=C(C=C4)O)C","cluster_id":3153,"node_id":2402,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H22O4/c1-10-12(3)23-18-9-16(13-4-6-14(21)7-5-13)24-17-8-15(22)11(2)19(10)20(17)18/h4-8,10,12,16,18,21-22H,9H2,1-3H3/t10-,12-,16-,18-/m1/s1","m_plus_h":"327.1591","m_plus_na":"349.1410","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00450","pmid":26295595,"authors":"Meng, Ling-Hong; Liu, Yang; Li, Xiao-Ming; Xu, Gang-Ming; Ji, Nai-Yun; Wang, Bin-Gui","title":"Citrifelins A and B, Citrinin Adducts with a Tetracyclic Framework from Cocultures of Marine-Derived Isolates of Penicillium citrinum and Beauveria felina","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"9","pages":"2301-2305"},"origin_organism":{"id":244,"type":"Fungus","genus":"Penicillium","species":"citrinum","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00450","structure_smiles":"C[C@@H]1[C@H](O[C@@H]2C[C@@H](OC3=CC(=C(C1=C23)C)O)C4=CC=C(C=C4)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014618"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000334","name":"Flavonoids","chemont_id":"CHEMONTID:0000334","description":"Plant secondary metabolites that contain the 2-phenylchromene skeleton. Plant secondary metabolites that contain the 2-phenylchromene skeleton."},"smiles":"C[C@H]1O[C@@H]2C[C@@H](Oc3cc(O)c(C)c([C@@H]1C)c23)c1ccc(O)cc1","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=BXIIDDHHSRQLLO-PQNMDKLMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002991","name":"Hydroxyflavonoids","chemont_id":"CHEMONTID:0002991","description":"Flavonoids in which one or more hydroxyl groups are attached to the flavonoid skeleton."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","4'-hydroxyflavonoids","7-hydroxyflavonoids","Alkyl aryl ethers","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Chemical entities","Dialkyl ethers","Ethers","Flavans","Flavonoids","Hydrocarbon derivatives","Hydroxyflavonoids","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides"],"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). 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These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.","substituents":["4'-hydroxyflavonoid","7-hydroxyflavonoid","Flavan","Chromane","Benzopyran","Isochromane","1-benzopyran","2-benzopyran","Phenol","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Benzenoid","Ether","Dialkyl ether","Organoheterocyclic compound","Oxacycle","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002993","name":"7-hydroxyflavonoids","chemont_id":"CHEMONTID:0002993","description":"Flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002989","name":"4'-hydroxyflavonoids","chemont_id":"CHEMONTID:0002989","description":"Flavonoids that bear one hydroxyl group at the C-4' position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000337","name":"Flavans","chemont_id":"CHEMONTID:0000337","description":"Compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton."},{"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/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."},{"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/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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/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":["hydroxyflavonoid (CHEBI:71968)","flavans (CHEBI:38672)","2-benzopyran (CHEBI:38444)","1-benzopyran (CHEBI:38443)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","flavonoids (CHEBI:72544)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Flavans, Flavanols and Leucoanthocyanidins (PK1202)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Flavandiols (Leucoanthocyanidins)"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}