Summary

IMPPAT Phytochemical identifier: IMPHY004569

Phytochemical name: Polydatin

Synonymous chemical names:
piceid, piceid (resveratrol-3-o-beta-d-glucoside)

External chemical identifiers:
CID:5281718, ChEMBL:CHEMBL142652, ChEBI:8198, ZINC:ZINC000004098633, FDASRS:XM261C37CQ, SureChEMBL:SCHEMBL41411, MolPort-003-937-179

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

InChIKey:
HSTZMXCBWJGKHG-CUYWLFDKSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc/C=C/cccccc6))O)))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/c, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

ClassyFire Subclass: Stilbene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.746

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Chemical structure download