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Details

Stereochemistry ACHIRAL
Molecular Formula C10H12O2
Molecular Weight 164.2011
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-THUJAPLICIN

SMILES

CC(C)C1=CC=CC(=O)C(O)=C1

InChI

InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

HIDE SMILES / InChI

Molecular Formula C10H12O2
Molecular Weight 164.2011
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
2.76 µM [IC50]
24.0 µM [IC50]
61.0 µM [IC50]
90.0 nM [IC50]
15.44 nM [Ki]
177.95 nM [Ki]
Substance Class Chemical
Record UNII
U5335D6EBI
Record Status Validated (UNII)
Record Version