{"id":11408,"npaid":"NPA011408","original_name":"Citrifelin B","mol_formula":"C21H24O5","mol_weight":"356.4180","exact_mass":"356.1624","inchikey":"VLLDKCORIPYEDM-ILKIAPMBSA-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)OC)C","cluster_id":3153,"node_id":2402,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24O5/c1-10-12(3)25-19-9-16(13-5-6-14(22)17(7-13)24-4)26-18-8-15(23)11(2)20(10)21(18)19/h5-8,10,12,16,19,22-23H,9H2,1-4H3/t10-,12-,16-,19-/m1/s1","m_plus_h":"357.1697","m_plus_na":"379.1516","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)OC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014619"}],"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":"COc1cc(ccc1O)[C@H]1C[C@H]2O[C@H](C)[C@@H](C)c3c(C)c(O)cc(O1)c23","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=VLLDKCORIPYEDM-ILKIAPMBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002585","name":"O-methylated flavonoids","chemont_id":"CHEMONTID:0002585","description":"Flavonoids with methoxy groups conjugated to the flavonoid backbone."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","3'-O-methylated flavonoids","4'-hydroxyflavonoids","7-hydroxyflavonoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Chemical entities","Dialkyl ethers","Ethers","Flavans","Flavonoids","Hydrocarbon derivatives","Hydroxyflavonoids","Methoxybenzenes","Methoxyphenols","O-methylated flavonoids","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","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 with methoxy groups attached to the C3' atom of the flavonoid backbone.","substituents":["3p-methoxyflavonoid-skeleton","4'-hydroxyflavonoid","7-hydroxyflavonoid","Hydroxyflavonoid","Flavan","Chromane","Benzopyran","Isochromane","Methoxyphenol","1-benzopyran","2-benzopyran","Phenol ether","Methoxybenzene","Anisole","Phenoxy compound","Alkyl aryl ether","Phenol","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Monocyclic benzene moiety","Oxacycle","Organoheterocyclic compound","Dialkyl ether","Ether","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002595","name":"3'-O-methylated flavonoids","chemont_id":"CHEMONTID:0002595","description":"Flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"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/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","2-benzopyran (CHEBI:38444)","1-benzopyran (CHEBI:38443)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","flavonoids (CHEBI:72544)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"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"]}}