Details of the Drug

General Information of Drug (ID: DMSDYZQ)

• Drug Name: 2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one
• Synonyms: gamma-Thujaplicin; 5-Isopropyltropolone; 672-76-4; gamma-Thujaplicine; THUJAPLICIN, ALPHA; .gamma.-Thujaplicin; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-; NSC43338; .gamma.-Thujaplicine; 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one; NSC402794; NSC 43338; NSC 18805; NSC 402794; BRN 2044323; AI3-28399; MLS002608534; MLS002702822; CHEMBL1275999; CHEBI:10578; NSC18805; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-; 2-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-one; WLN: L7VJ BQ EY1& SMR001527281

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 164.2
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H12O2
  IUPAC Name: 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
  Canonical SMILES: CC(C)C1=CC=C(C(=O)C=C1)O
  InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
  InChIKey: WKEWHSLZDDZONF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12649
  ChEBI ID: CHEBI:10578
  CAS Number: 672-76-4
  TTD ID: D0Z1XR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

References

• [1] Structural insights into the hot spot amino acid residues of mushroom tyrosinase for the bindings of thujaplicins. Bioorg Med Chem. 2010 Nov 15;18(22):8112-8.