Summary

IMPPAT Phytochemical identifier: IMPHY012898

Phytochemical name: Glucocaffeic acid

Synonymous chemical names:
glucocaffeic acid

External chemical identifiers:
CID:6148082, ChEBI:143038, SureChEMBL:SCHEMBL6672527

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2O)/C=C/C(=O)O)C(C(C1O)O)O

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

InChIKey:
OHEYCHKLBCPRLZ-DUXPYHPUSA-N

DeepSMILES:
OCCOCOcccccc6O)))/C=C/C=O)O)))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.991

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Chemical structure download