Summary

IMPPAT Phytochemical identifier: IMPHY009439

Phytochemical name: (3,4,5-Trihydroxy-6-phenethyloxy-tetrahydropyran-2-yl)methyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
2-phenylethanol-o-(6-o-galloyl)-β-d-glucopyranoside

External chemical identifiers:
CID:468285

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Chemical structure information

SMILES:
OC1C(O)C(COC(=O)c2cc(O)c(c(c2)O)O)OC(C1O)OCCc1ccccc1

InChI:
InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2

InChIKey:
ZMYPTBCSUJAIQL-UHFFFAOYSA-N

DeepSMILES:
OCCO)CCOC=O)cccO)ccc6)O))O))))))))OCC6O))OCCcccccc6

Functional groups:
CO, COC(C)OC, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(OCCc2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OCCC2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CCCC2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 1.358

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Chemical structure download