GD112639

Name:

None

Formula:

C33H36O11N2S

Smiles:

COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1

Aglycone:

COC(C)=O.COc1ccc(-c2c3c([nH]c(=S)c2C#N)CC(C)(C)CC3=O)cc1

Sugarmoiety:

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

Other Identifiers

• ZINC000082185273

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

AD10287

Formula: C19H18O2N2S

Smiles:

COc1ccc(-c2c3c([nH]c(=S)c2C#N)CC(C)(C)CC3=O)cc1

HBA:	4	RingCount:	3
HBD:	1	FractionCSP3:	0.32
AlogP:	4.45	Num_rotatable_bonds:	2
MolWt:	338.43	Num_heavy_atoms:	24
TPSA:	65.88	NumAromaticRings:	2