ROSMARINIC ACID

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Synonyms
Molecule Category Free-form
UNII MQE6XG29YI
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N
Smiles OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
InChI
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O8
Molecular Weight 360.31
AlogP 2.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 144.52
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3890.45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 3890.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL324842
FDA SRS MQE6XG29YI
PDB ROA
PubChem 5281792
SureChEMBL SCHEMBL1650675
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