THYMOQUINONE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: O60IE26NUF

Structure
InChI Key KEQHJBNSCLWCAE-UHFFFAOYSA-N
Smile CC1=CC(=O)C(C(C)C)=CC1=O
InChI
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family Other protein kinase PLK2
- 14720 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 14720 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 126

Cross References

Resources Reference
ChEBI 113532
ChEMBL CHEMBL1672002
EPA CompTox DTXSID9060079
FDA SRS O60IE26NUF
Human Metabolome Database HMDB0034732
PDB IMW
PubChem 10281
SureChEMBL SCHEMBL542535
ZINC ZINC000000164367
CONTENTS