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CHEBI:68154 - (−)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol

ChEBI IDCHEBI:68154
ChEBI Name(−)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol
Stars
ASCII Name(-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol
DefinitionA neolignan isolated from the barks of Machilus robusta.
Last Modified7 April 2017
DownloadsMolfile
FormulaC30H36O7
Net Charge0
Average Mass508.611
Monoisotopic Mass508.24610
SMILESCOc1cc([C@H](O)[C@@H](C)Oc2ccc([C@H]3c4cc(O)c(OC)cc4C[C@@H](C)[C@@H]3C)cc2OC)ccc1O
InChIInChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1
InChIKeyRTEFJNPAHOVWCX-ZPPPOKMDSA-N
Species of MetaboliteComponentSourceComments
Machilus robusta (ncbitaxon:460780) bark (BTO:0001301) PubMed (21627109) 95% aqueous EtOH extract of air-dried bark
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(−)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol (CHEBI:68154) has role plant metabolite (CHEBI:76924)
(−)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol (CHEBI:68154) is a guaiacols (CHEBI:134251)
(−)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol (CHEBI:68154) is a neolignan (CHEBI:25497)
IUPAC Name 
(6R,7S,8S)-8-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Registry NumbersSources
Reaxys:21646983Reaxys
Citations