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Compound Detail

CHEMBL2111558

(E/Z)-ROSMARINIC ACID
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O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111558
Name (E/Z)-ROSMARINIC ACID
Phase Preclinical
Structure Type MOL
InChI Key DOUMFZQKYFQNTF-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
1.76
ALogP
7
HBA
5
HBD
144.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.13

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 600.0 nM 6.22 Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl... 21388814

Literature References

PubMed DOI Target Context # Activities
21388814 10.1016/j.bmc.2011.02.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine