CHEBI:68153 - (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
ChEBI ID CHEBI:68153
ChEBI ASCII Name (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
Definition A neolignan isolated from the barks of Machilus robusta.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C31H40O8
Net Charge 0
Average Mass 540.64450
Monoisotopic Mass 540.27232
InChI InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1
InChIKey SXBVVAJDHDRCBF-RIDHQVKPSA-N
SMILES COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
Metabolite of Species Details
Machilus robusta (NCBI:txid460780) Found in bark (BTO:0001301). 95% aqueous EtOH extract of air-dried bark 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 (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) has role plant metabolite (CHEBI:76924)
(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) is a guaiacols (CHEBI:134251)
(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) is a neolignan (CHEBI:25497)
IUPAC Name
4-[(1S,2S)-1-hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol
Registry Number Type Source
21646985 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21627109 PubMed citation Europe PMC
Last Modified
07 April 2017