Summary

IMPPAT Phytochemical identifier: IMPHY001670

Phytochemical name: 1-O-(4-Coumaroyl)-beta-D-glucose

Synonymous chemical names:
1-o-p-coumaroyl-beta-d-glucose

External chemical identifiers:
CID:14158117, ChEMBL:CHEMBL464612, ChEBI:71498, ZINC:ZINC000013507867, SureChEMBL:SCHEMBL545860

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

InChIKey:
DSNCQKUYZOSARM-QVLXMGEUSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 2.022

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Chemical structure download