Summary

IMPPAT Phytochemical identifier: IMPHY000761

Phytochemical name: Pinoresinol 4-O-beta-D-glucopyranoside

Synonymous chemical names:
(+)-pinoresinol-o-beta-glucoside

External chemical identifiers:
CID:486614, ChEMBL:CHEMBL1083218, ZINC:ZINC000049775619, MolPort-035-706-076

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1

InChIKey:
QLJNETOQFQXTLI-WMYFGKAISA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.607

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Chemical structure download