Details of the Drug

General Information of Drug (ID: DM63O4F)

• Drug Name: PURPUROGALLIN
• Synonyms: 3tiy; AC1NQYND; BIDD:ER0545
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 220.18
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C11H8O5
  IUPAC Name: 2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
  Canonical SMILES: C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O
  InChI: InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
  InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 135403797
  ChEBI ID: CHEMBL66953
  CAS Number: 569-77-7
  TTD ID: D0R7MJ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bcl-x messenger RNA (BCL2L1 mRNA)	TTRE6AX	B2CL1_HUMAN	Inhibitor	[1]
L-selectin (SELL)	TT2IYXF	LYAM1_HUMAN	Inhibitor	[2]
P-selectin (SELP)	TTE5VG0	LYAM3_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
P-selectin (SELP)	DTT	SELP	1.72E-04	1.23	0.86
L-selectin (SELL)	DTT	SELL	3.40E-07	2.19	1.02

References

• [1] Discovery, characterization, and structure-activity relationships studies of proapoptotic polyphenols targeting B-cell lymphocyte/leukemia-2 proteins. J Med Chem. 2003 Sep 25;46(20):4259-64.
• [2] Rational design of novel, potent small molecule pan-selectin antagonists. J Med Chem. 2007 Mar 22;50(6):1101-15.