DHC

CAFFEIC ACID

Created: 2002-01-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count21
Aromatic Bond Count6
2D diagram of DHC
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Chemical Component Summary

NameCAFFEIC ACID
Synonyms3,4-DIHYDROXYCINNAMIC ACID
Systematic Name (OpenEye OEToolkits)(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
FormulaC9 H8 O4
Molecular Weight180.157
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)\C=C\c1cc(O)c(O)cc1
SMILESCACTVS3.341OC(=O)C=Cc1ccc(O)c(O)c1
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1C=CC(=O)O)O)O
Canonical SMILESCACTVS3.341 OC(=O)\C=C\c1ccc(O)c(O)c1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(cc1\C=C\C(=O)O)O)O
InChIInChI1.03 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyInChI1.03 QAIPRVGONGVQAS-DUXPYHPUSA-N

Drug Info: DrugBank

DrugBank IDDB01880 
Name3,4-Dihydroxycinnamic Acid
Groups
  • experimental
  • investigational
Synonyms3,4-Dihydroxycinnamic Acid
Categories
  • Acids, Carbocyclic
  • Antioxidants
  • Biological Factors
  • Cinnamates
  • Compounds used in a research, industrial, or household setting
CAS number331-39-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Histidine ammonia-lyaseMLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLG...unknown
Macrophage migration inhibitory factorMPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAF...unknown
Photoactive yellow proteinMEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDIT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL145
PubChem 689043
ChEMBL CHEMBL145
ChEBI CHEBI:36281, CHEBI:16433
CCDC/CSD FESNOG01, UTILIU, FESNOG04, FESNOG02, FESNOG, FOSMIL03, FOSMIL01, FOSMIL, FOSMIL02, FESNOG03, XAGVOU, KAGZOL, ISOJUY
COD 4512025, 4512022