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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL109341
CHEMBL109341
Compound Name SINAPINATE
ChEMBL Synonyms Sinapic Acid
Max Phase 0
Trade Names
Molecular Formula C11H12O5

Additional synonyms for CHEMBL109341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C(=O)O)cc(OC)c1O
Standard InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/ ...
Download InChI
Standard InChI Key PCMORTLOPMLEFB-ONEGZZNKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL109341

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
224.2 224.0685 1.65 4 75.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.53 - 1 -2.11 1 16 0.76

Structural Alerts

There are 4 structural alerts for CHEMBL109341. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PCMORTLOPMLEFB-ONEGZZNKSA-N
PubChem SID: 47193735
Wikipedia Sinapinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL109341



ACToR 7362-37-0 530-59-6
BindingDB 50341142
Brenda 21895 5215 162521 1938 196476 134307
ChEBI 15714
DrugBank DB08587
eMolecules 514887
FDA SRS P0I60993EC
Human Metabolome Database HMDB0032616
KEGG Ligand C00482
Metabolights MTBLC15714
MolPort MolPort-000-154-620
Nikkaji J635.345B J11.713G
NMRShiftDB 20035521
PDBe SXX
PubChem 637775
PubChem: Thomson Pharma 15172226 14818985
SureChEMBL SCHEMBL37312
ZINC ZINC000000153654

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