{"id":10107,"npaid":"NPA010107","original_name":"Rickenyl C","mol_formula":"C22H22O6","mol_weight":"382.4120","exact_mass":"382.1416","inchikey":"SKKUPTPBYKRTOQ-UHFFFAOYSA-N","smiles":"COC1=CC=C(C=C1)C2=C(C(=C(C(=C2O)OC)C3=CC=C(C=C3)OC)OC)O","cluster_id":24,"node_id":23,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H22O6/c1-25-15-9-5-13(6-10-15)17-19(23)21(27-3)18(22(28-4)20(17)24)14-7-11-16(26-2)12-8-14/h5-12,23-24H,1-4H3","m_plus_h":"383.1489","m_plus_na":"405.1308","origin_reference":{"doi":"10.1016/j.phytochem.2015.08.004","pmid":26296745,"authors":"Kuhnert, Eric; Surup, Frank; Herrmann, Jennifer; Huch, Volker; Müller, Rolf; Stadler, Marc","title":"Rickenyls A-E, antioxidative terphenyls from the fungus Hypoxylon rickii (Xylariaceae, Ascomycota)","journal":"Phytochemistry","year":2015,"volume":"118","issue":null,"pages":"68-73"},"origin_organism":{"id":1631,"type":"Fungus","genus":"Hypoxylon","species":"rickii","taxon":{"id":998,"name":"Hypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"2456","ncbi_id":42308,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.08.004","structure_smiles":"COC1=CC=C(C=C1)C2=C(C(=C(C(=C2O)OC)C3=CC=C(C=C3)OC)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014627"}],"classyfire":{"class":{"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."},"smiles":"COC1=CC=C(C=C1)C1=C(O)C(OC)=C(C(OC)=C1O)C1=CC=C(OC)C=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=SKKUPTPBYKRTOQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002042","name":"Terphenyls","chemont_id":"CHEMONTID:0002042","description":"Polycyclic aromatic compounds containing a terphenyl skeleton, which consists of a benzene ring substituted with two phenyl groups. Isomers of terphenyl include m-terphenyls (1,3-diphenylbenzenes),  o-terphenyls (1,2-diphenylbenzenes),  p-terphenyls (1,4-diphenylbenzenes)."},"ancestors":["4-alkoxyphenols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Biphenyls and derivatives","Chemical entities","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","P-terphenyls","Phenol ethers","Phenols","Phenoxy compounds","Resorcinols","Terphenyls"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.","substituents":["Para-terphenyl","Biphenyl","M-dimethoxybenzene","Dimethoxybenzene","Methoxyphenol","4-alkoxyphenol","Phenoxy compound","Methoxybenzene","Resorcinol","Phenol ether","Anisole","Phenol","Alkyl aryl ether","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002126","name":"P-terphenyls","chemont_id":"CHEMONTID:0002126","description":"Terphenyls with a structure containing the 1,4-diphenylbenzene skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C bond."},{"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/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004628","name":"4-alkoxyphenols","chemont_id":"CHEMONTID:0004628","description":"Phenols that carry an alkoxy group at the 4-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/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":["biphenyls (CHEBI:22888)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","dimethoxybenzene (CHEBI:51681)","resorcinols (CHEBI:33572)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","para-terphenyl (CHEBI:75874)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","ring assembly (CHEBI:36820)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}