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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7983
CHEMBL7983
Compound Name PROPYL GALLATE
ChEMBL Synonyms E310 | PROPYL GALLATE
Max Phase 1
Trade Names
Molecular Formula C10H12O5

Additional synonyms for CHEMBL7983 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOC(=O)c1cc(O)c(O)c(O)c1
Standard InChI InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4- ...
Download InChI
Standard InChI Key ZTHYODDOHIVTJV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL7983

Molecule Features

CHEMBL7983 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PROPYL GALLATE
The Cochrane Collaboration PROPYL GALLATE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL7983. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.987
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.974
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.965
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.864
CHEMBL299 Protein kinase C alpha Homo sapiens 0.825
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.251
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.997
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.990
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.974
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.961
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.854
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.613
CHEMBL299 Protein kinase C alpha Homo sapiens 0.566
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.558
CHEMBL3318 Tyrosinase Agaricus bisporus 0.549
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.501
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.481
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.457
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.335
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.264
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.237
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.2 212.0685 1.83 4 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.94 - 1.78 1.64 1 15 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL7983. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZTHYODDOHIVTJV-UHFFFAOYSA-N
PubChem SID: 144207080 SID: 144209484 SID: 144210380 SID: 225144253 SID: 26757651 SID: 69249
Wikipedia Propyl_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7983



ACToR 121-79-9
BindingDB 50032154
Brenda 44540 3686 1879 20481 161234
ChEBI 10607
DrugBank DB12450
eMolecules 475051
EPA CompTox Dashboard DTXSID5021201
FDA SRS 8D4SNN7V92
Human Metabolome Database HMDB0033835
IBM Patent System BE2EDB256A59519B13D78530EBA8F168
KEGG Ligand C11155
Mcule MCULE-2693876364
MolPort MolPort-001-789-639
Nikkaji J2.925D
NMRShiftDB 20040759
PubChem 4947
PubChem: Thomson Pharma 14797738
SureChEMBL SCHEMBL22630
ZINC ZINC000001532172

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