{"id":6352,"npaid":"NPA006352","original_name":"4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol)","mol_formula":"C20H26O8","mol_weight":"394.4200","exact_mass":"394.1628","inchikey":"ULIOCVSRDTXGQE-UHFFFAOYSA-N","smiles":"COC1=C(C(=C(C(=C1)CCC2=CC(=C(C(=C2OC)OC)O)OC)OC)OC)O","cluster_id":2966,"node_id":2274,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H26O8/c1-23-13-9-11(17(25-3)19(27-5)15(13)21)7-8-12-10-14(24-2)16(22)20(28-6)18(12)26-4/h9-10,21-22H,7-8H2,1-6H3","m_plus_h":"395.1701","m_plus_na":"417.1520","origin_reference":{"doi":"10.3390/molecules191221378","pmid":25532837,"authors":"Lee, Tzong-Huei; Chen, Chien-Chih; Chen, Jih-Jung; Liao, Hui-Fen; Chang, Hsun-Shuo; Sung, Ping-Jyun; Tseng, Mei-Hwei; Wang, Sheng-Yang; Ko, Horng-Huey; Kuo, Yueh-Hsiung","title":"New and cytotoxic components from Antrodia Camphorata","journal":"Molecules","year":2014,"volume":"19","issue":"12","pages":"21378-21385"},"origin_organism":{"id":371,"type":"Fungus","genus":"Antrodia","species":"camphorata","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules191221378","structure_smiles":"COC1=C(C(=C(C(=C1)CCC2=CC(=C(C(=C2OC)OC)O)OC)OC)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013605"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000253","name":"Stilbenes","chemont_id":"CHEMONTID:0000253","description":"Organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids."},"smiles":"COC1=C(O)C(OC)=C(OC)C(CCC2=CC(OC)=C(O)C(OC)=C2OC)=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=ULIOCVSRDTXGQE-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Chemical entities","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Stilbenes"],"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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids.","substituents":["Stilbene","Methoxyphenol","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","Phenol","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000253","name":"Stilbenes","chemont_id":"CHEMONTID:0000253","description":"Organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","stilbenoid (CHEBI:26776)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":false,"class_results":["Monomeric stilbenes"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Stilbenoids"]}}