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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL324842
CHEMBL324842
Compound Name ROSMARINIC ACID
ChEMBL Synonyms Rosmarinic acid
Max Phase 0
Trade Names
Molecular Formula C18H16O8

Additional synonyms for CHEMBL324842 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
Standard InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(1 ...
Download InChI
Standard InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL324842

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
360.3 360.0845 2.71 7 144.52 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.78 - .87 -2.84 2 26 0.29

Structural Alerts

There are 9 structural alerts for CHEMBL324842. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DOUMFZQKYFQNTF-WUTVXBCWSA-N
PubChem SID: 26725296
Wikipedia Rosmarinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL324842



ACToR 537-15-5 20283-92-5
BindingDB 50133496
Brenda 45884 147139 2035
ChEBI 50371
eMolecules 801283 25692171
FDA SRS MQE6XG29YI
Human Metabolome Database HMDB0003572
KEGG Ligand C01850
LINCS LSM-42907
Mcule MCULE-4098643324
Metabolights MTBLC50371
MolPort MolPort-001-740-341
Nikkaji J15.542J J2.238.222E
NMRShiftDB 20252986
PDBe ROA
PubChem 5281792
PubChem: Drugs of the Future 12012941
PubChem: Thomson Pharma 16087682 14803405
SureChEMBL SCHEMBL1650675
ZINC ZINC000000899870

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