CLAVULANIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 23521W1S24
EPA CompTox DTXSID2022830

Structure

InChI Key HZZVJAQRINQKSD-PBFISZAISA-N
Smiles O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChI
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9NO5
Molecular Weight 199.16
AlogP -1.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.07
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 9-800 - 800 9-78
Enzyme
- 9-800 - 800 9-78
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Acinetobacter johnsonii
- 300 - - -
Bacillus cereus
- - - - 9-78
Bacillus clausii
- 85 - - -
Bacteria
- 12-120 - - -
Citrobacter gillenii
- 9 - - -
Escherichia coli
- 9-170 - 20-800 -
Klebsiella pneumoniae
- 20-170 - - -
Proteus vulgaris
- 160 - - -
Pseudomonas aeruginosa
- 100-800 - - -
Pseudomonas luteola
- 36 - - -
Salmonella enterica subsp. enterica serovar Westhampton
- 10 - - -
Shigella sonnei
- 10 - - -
Staphylococcus aureus
- 80 - - -

Cross References

Resources Reference
ChEBI 48947
ChEMBL CHEMBL777
DrugBank DB00766
DrugCentral 669
FDA SRS 23521W1S24
Human Metabolome Database HMDB0014904
Guide to Pharmacology 11128
KEGG C06662
PDB J01
PharmGKB PA164742987
PubChem 5280980
SureChEMBL SCHEMBL6093
ZINC ZINC000003830569
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