Summary

IMPPAT Phytochemical identifier: IMPHY005106

Phytochemical name: 1-Caffeoyl-beta-D-glucose

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

External chemical identifiers:
CID:5281761, ChEMBL:CHEMBL482242, ChEBI:614, ZINC:ZINC000004098724, SureChEMBL:SCHEMBL546757

---

Chemical structure information

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

InChI:
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1

InChIKey:
WQSDYZZEIBAPIN-VBQORRLJSA-N

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

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

---

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

---

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: 2.126

---

Chemical structure download