Summary

IMPPAT Phytochemical identifier: IMPHY014159

Phytochemical name: 6-O-(e)-p-coumaroyl glucopyranose

Synonymous chemical names:
6-o-(e)-p-coumaroyl glucopyranose

External chemical identifiers:
CID:10087731, ChEMBL:CHEMBL3590582

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(cc1)O)OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15?/m1/s1

InChIKey:
GKUSDFCBGXFHIL-CXXZEMTDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCCC1

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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: 1.735

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Chemical structure download