Details of the Drug

General Information of Drug (ID: DMHL9Y6)

• Drug Name: HINOKITIOL
• Synonyms: hinokitiol; beta-Thujaplicin; 499-44-5; 4-Isopropyltropolone; Hinokitol; beta-Thujaplicine; THUJAPLICIN, BETA; Tropolone, 4-isopropyl-; beta-Isopropyltropolon; 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one; Isopropyltropolone; .beta.-Thujaplicin; beta-Isopropyltropolone; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-; .beta.-Isopropyltropolon; UNII-U5335D6EBI; NSC 18804; .beta.-Thujaplicine; 2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one; NSC18804; EINECS 207-880-7

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); 2.1
  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-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
  Canonical SMILES: CC(C)C1=CC(=O)C(=CC=C1)O
  InChI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
  InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3611
  ChEBI ID: CHEBI:10447
  CAS Number: 499-44-5
  TTD ID: D0H4YW

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.