Details of the Drug

General Information of Drug (ID: DM9ICSA)

• Drug Name: 1,2,3,4,6-penta-O-galloyl-D-glucopyranose
• Synonyms: D-Glucopyranose, pentakis(3,4,5-trihydroxybenzoate); 40410-94-4; 1,2,3,4,6-pentakis-o-(3,4,5-trihydroxybenzoyl)-d-glucopyranose; AC1L4RL6; SCHEMBL675693; AC1Q62I0; DTXSID00193426; 2,3,4,5,6-Pentagalloylglucose; BDBM175525; 3-O-Digalloyl-1,2,6-trigalloylglucose; 1,2,3,4,6-penta-O-galloyl--d-glucopyranose; US9120744, CDE-001 (or 073); 1-O,2-O,3-O,4-O,6-O-Pentagalloyl-D-glucopyranose; D-Glucose, 2,3,4,5,6-pentakis(3,4,5-trihydroxybenzoate); [(2R,3R,4S,5R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 945.7
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 15
  Hydrogen Bond Acceptor Count (hbondacc); 26
• Chemical Identifiers:
  Formula: C41H32O26
  IUPAC Name: [(2R,3R,4S,5R)-3,4,5,6-tetrakis[(2-deuterio-3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2-deuterio-3,4,5-trihydroxybenzoate
  Canonical SMILES: [2H]C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=C(C(=C(C(=C3)O)O)O)[2H])OC(=O)C4=C(C(=C(C(=C4)O)O)O)[2H])OC(=O)C5=C(C(=C(C(=C5)O)O)O)[2H])OC(=O)C6=C(C(=C(C(=C6)O)O)O)[2H]
  InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41?/m1/s1/i1D,3D,5D,7D,9D
  InChIKey: QJYNZEYHSMRWBK-GYNONJAESA-N
• Cross-matching ID:
  PubChem CID: 129651024
  TTD ID: D00BLD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_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
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

References

• [1] Bioactivity-guided isolation of 1,2,3,4,6-Penta-O-galloyl-D-glucopyranose from Paeonia lactiflora roots as a PTP1B inhibitor. J Nat Prod. 2010 Sep 24;73(9):1578-81.