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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145
CHEMBL145
Compound Name CAFFEIC ACID
ChEMBL Synonyms trans-Caffeate | Caffeic acid
Max Phase 0
Trade Names
Molecular Formula C9H8O4

Additional synonyms for CHEMBL145 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Standard InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H ...
Download InChI
Standard InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0423 1.44 2 77.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.58 - .66 -2.43 1 13 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL145. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QAIPRVGONGVQAS-DUXPYHPUSA-N
PubChem SID: 106262 SID: 124883134 SID: 124883135 SID: 124883138 SID: 26746990 SID: 26751505 SID: 50104061 SID: 50104062 SID: 50104063 SID: 50104064 SID: 50104065 SID: 56422203 SID: 85231345 SID: 855772 SID: 90340699
Wikipedia Caffeic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145



ACToR 501-16-6 71693-97-5
BindingDB 4375
Brenda 109669 426 166229 12329 11723 10495 12328 1276
ChEBI 16433
DrugBank DB01880
eMolecules 476446
FDA SRS U2S3A33KVM
Guide to Pharmacology 5155
Human Metabolome Database HMDB0003501
KEGG Ligand C01481 C01197
LINCS LSM-43168
Mcule MCULE-7843599914
Metabolights MTBLC16433
MolPort MolPort-000-742-954
Nikkaji J309.143K J1.524E
NMRShiftDB 20039649
PDBe DHC
PubChem 689043
PubChem: Drugs of the Future 22395875
PubChem: Thomson Pharma 15171314
Selleck Caffeic-acid
SureChEMBL SCHEMBL23358
ZINC ZINC000000058172

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QAIPRVGONGVQAS-DUXPYHPUSA-N spacer
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