Details of the Drug

General Information of Drug (ID: DMWGN3F)

Drug Name

1,2,6-tri-O-galloyl-beta-D-glucose

Synonyms

AC1L3XRG; 1,2,6-Tri-O-galloyl-.beta.-D-glucose; 1,2,6-Tri-O-galloyl-.beta.-D-glucopyranose; .beta.-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate); [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate; [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

636.5

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C27H24O18
IUPAC Name: [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C([C@@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI: InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1
InChIKey: KCQFLGUEZXYOER-IPKUFKRGSA-N