ChEBI

CHEBI:67638 - (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol

ChEBI Name (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol ChEBI ID CHEBI:67638 ChEBI ASCII Name (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol Definition A natural product found in Sinocalamus affinis. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C42H50O16 Net Charge 0 Average Mass 810.83680 Monoisotopic Mass 810.30989 InChI InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36+,37+,38+,39+/m1/s1 InChIKey NQKMDFWGODIBLN-POWQJAJFSA-N SMILES COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1 Metabolite of Species Details Sinocalamus affinis (IPNI:421970-1) Found in stem (BTO:0001300). 95% Ethanolic extract of skin-removed, air-dried, powdered stems. See: PubMed Roles Classification Biological Role(s): plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. (via (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol ) View more via ChEBI Ontology ChEBI Ontology Outgoing (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) has role plant metabolite (CHEBI:76924) (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) is a dimethoxybenzene (CHEBI:51681) (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) is a furofuran (CHEBI:47790) (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) is a neolignan (CHEBI:25497) (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) is a primary alcohol (CHEBI:15734) (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (CHEBI:67638) is a secondary alcohol (CHEBI:35681) IUPAC Name (1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol Citation Type Source 21469695 PubMed citation Europe PMC Last Modified 11 March 2021

General Comment 2014-10-17 Suggested Classification: ISA:phenols(CHEBI:33853); ISA:methoxybenzene(CHEBI:51683); ISA:furofuran(CHEBI:47790); ISA:aromatic ether(CHEBI:35618); ISA:oxolanes(CHEBI:26912); ISA:polyol(CHEBI:26191); ISA:secondary alcohol(CHEBI:35681); ISA:ether(CHEBI:25698); ISA:primary alcohol(CHEBI:15734); ISA:aromatic alcohol(CHEBI:33854);