{"id":3598,"npaid":"NPA003598","original_name":"Methylphelligrin B","mol_formula":"C23H20O6","mol_weight":"392.4070","exact_mass":"392.1260","inchikey":"BOEWXOMRJRXFIU-HXUWFJFHSA-N","smiles":"COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=C(C=C3)O)C(=C1)O)CC4=CC=CC=C4O","cluster_id":1975,"node_id":1585,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H20O6/c1-28-21-12-19(27)22-18(26)11-20(13-6-8-15(24)9-7-13)29-23(22)16(21)10-14-4-2-3-5-17(14)25/h2-9,12,20,24-25,27H,10-11H2,1H3/t20-/m1/s1","m_plus_h":"393.1333","m_plus_na":"415.1152","origin_reference":{"doi":"10.1016/j.bmcl.2011.04.025","pmid":21531558,"authors":"Wu, Chang-Sheng; Lin, Zhao-Min; Wang, Li-Ning; Guo, Dong-Xiao; Wang, Shu-Qi; Liu, Yong-Qing; Yuan, Hui-Qing; Lou, Hong-Xiang","title":"Phenolic compounds with NF-κB inhibitory effects from the fungus Phellinus baumii","journal":"Bioorganic and Medicinal Chemistry Letters","year":2011,"volume":"21","issue":"11","pages":"3261-3267"},"origin_organism":{"id":1103,"type":"Fungus","genus":"Phellinus","species":"baumii","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2011.04.025","structure_smiles":"COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=C(C=C3)O)C(=C1)O)CC4=CC=CC=C4O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009987"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002650","name":"Diarylheptanoids","chemont_id":"CHEMONTID:0002650","description":"Phenylpropanoids with a structure containing two  aromatic rings joined by a seven carbons (a 1,7-diphenylheptane skeleton) and may have various substituents."},"smiles":"COC1=C(CC2=CC=CC=C2O)C2=C(C(=O)C[C@@H](O2)C2=CC=C(O)C=C2)C(O)=C1","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=BOEWXOMRJRXFIU-HXUWFJFHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","4'-hydroxyflavonoids","5-hydroxyflavonoids","7-O-methylated flavonoids","Alkyl aryl ethers","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Chromones","Diarylheptanoids","Ethers","Flavanones","Flavans","Flavonoids","Hydrocarbon derivatives","Hydroxyflavonoids","Ketones","Linear diarylheptanoids","O-methylated flavonoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Vinylogous acids"],"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). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.","substituents":["Linear 1,7-diphenylheptane skeleton","7-methoxyflavonoid-skeleton","4'-hydroxyflavonoid","5-hydroxyflavonoid","Flavanone","Hydroxyflavonoid","Flavan","Chromone","Chromane","Benzopyran","1-benzopyran","Aryl alkyl ketone","Phenol ether","Aryl ketone","Anisole","Phenol","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Ketone","Organoheterocyclic compound","Oxacycle","Ether","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002592","name":"7-O-methylated flavonoids","chemont_id":"CHEMONTID:0002592","description":"Flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001632","name":"Flavanones","chemont_id":"CHEMONTID:0001632","description":"Compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002992","name":"5-hydroxyflavonoids","chemont_id":"CHEMONTID:0002992","description":"Flavonoids that bear one hydroxyl group at the C-5 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/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/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/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/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/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/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."},{"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":["flavonoids (CHEBI:72544)","ether (CHEBI:25698)","flavanones (CHEBI:28863)","hydroxyflavonoid (CHEBI:71968)","chromones (CHEBI:23238)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diarylheptanoid (CHEBI:78802)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","flavans (CHEBI:38672)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Flavanones (PK1214)","Flavans, Flavanols and Leucoanthocyanidins (PK1202)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Flavanones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}