Summary

IMPPAT Phytochemical identifier: IMPHY004449

Phytochemical name: (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
2,3,5,4'-tetrahydroxystilbene-2-o-beta-d-glucoside, 2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside, 2-3-4'-5-tetrahydroxystilbene

External chemical identifiers:
CID:5321884, ChEMBL:CHEMBL460860, ChEBI:140850, ZINC:ZINC000006092613, FDASRS:54QRI6OKJ5, SureChEMBL:SCHEMBL2688101, MolPort-008-155-937

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1

InChIKey:
JAYVHSBYKLLDJC-DSNJPTTOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occ/C=C/cccccc6))O)))))))cccc6O)))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(=Cc1ccccc1OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2CC2CCCCC2)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: 1.837

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Chemical structure download