GD010651

Name:

None

Formula:

C36H36O13N2S

Smiles:

CCOC(=O)c1c(-c2ccc(OC)c(O)c2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1

Aglycone:

CCOC(=O)c1c(-c2ccccc2)[nH]c(=S)c(C#N)c1-c1ccc(OC)c(O)c1.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL1976202

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

AD00198

Formula: C22H18O4N2S

Smiles:

CCOC(=O)c1c(-c2ccccc2)[nH]c(=S)c(C#N)c1-c1ccc(OC)c(O)c1

HBA:	6	RingCount:	3
HBD:	2	FractionCSP3:	0.14
AlogP:	4.84	Num_rotatable_bonds:	5
MolWt:	406.46	Num_heavy_atoms:	29
TPSA:	95.34	NumAromaticRings:	3