Details of the Drug

General Information of Drug (ID: DMPH63G)

• Drug Name: 2-(2-Methylpropanoyl)-1,3,5-benzenetriol
• Synonyms: Phlorisobutyrophenone; 35458-21-0; 2-(2-Methylpropanoyl)-1,3,5-benzenetriol; 1-Propanone, 2-methyl-1-(2,4,6-trihydroxyphenyl)-; CHEMBL20038; 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one; 2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone; phlorisobutanophenone; phloroisobutyrophenone; AC1NS0BJ; 2-isobutyrylphloroglucinol; 2-isobutanoylphloroglucinol; SCHEMBL2150396; CTK1B6928; DTXSID60416108; MolPort-022-379-188; BNEBXEZRBLYBCZ-UHFFFAOYSA-N; CHEBI:133419; ZINC13650343; BDBM50005639; 1-isobutyryl-2,4,6-trihydroxybenzene

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); 196.2
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H12O4
  IUPAC Name: 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
  Canonical SMILES: CC(C)C(=O)C1=C(C=C(C=C1O)O)O
  InChI: InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3
  InChIKey: BNEBXEZRBLYBCZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5326317
  ChEBI ID: CHEBI:133419
  CAS Number: 35458-21-0
  TTD ID: D0R1UO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] Anti-inflammatory acylphloroglucinol derivatives from Hops (Humulus lupulus). J Nat Prod. 2005 Oct;68(10):1545-8.