Summary

IMPPAT Phytochemical identifier: IMPHY002516

Phytochemical name: 1-O-feruloyl-beta-D-glucose

Synonymous chemical names:
1-feruloyl-beta-d-glucoside, 1-o-ferruloyl-beta-d-glucose, 1-o-feruloyl-beta-d-glucose

External chemical identifiers:
CID:13962928, ChEMBL:CHEMBL1778418, ChEBI:81321, ZINC:ZINC000013507070, SureChEMBL:SCHEMBL546975, MolPort-019-936-747

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1

InChIKey:
JWRQVQWBNRGGPK-PMQCXRHVSA-N

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

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

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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: 1.971

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Chemical structure download