Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015698

Phytochemical name: Caffeoylglucose

Synonymous chemical names:
caffeoylglucose

External chemical identifiers:
CID:CID_129629071, SureChEMBL:SCHEMBL2389206

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Chemical structure information

SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)C(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O

InChI:
InChI=1S/C15H18O9/c16-6-11(20)13(22)15(24)14(23)12(21)9(18)4-2-7-1-3-8(17)10(19)5-7/h1-5,11,13-17,19-20,22-24H,6H2/b4-2+/t11-,13-,14+,15+/m1/s1

InChIKey:
HUXWBFFRUHXOBU-CPRQJHDUSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.134

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Chemical structure download