GD011553

Name:

None

Formula:

C40H45O20N3S

Smiles:

COc1ccc(-c2nc(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1

Aglycone:

COC(C)=O.COC(C)=O.COc1ccc(-c2nc(S)[nH]c(=O)c2C#N)cc1

Sugarmoiety:

CC(=O)OC1OC(O)OC(O)C1OC(C)=O.CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL1984838

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD08818

Formula: C12H9O2N3S

Smiles:

COc1ccc(-c2nc(S)[nH]c(=O)c2C#N)cc1

HBA:	5	RingCount:	2
HBD:	1	FractionCSP3:	0.08
AlogP:	1.61	Num_rotatable_bonds:	2
MolWt:	259.29	Num_heavy_atoms:	18
TPSA:	78.77	NumAromaticRings:	2