GD003399

Name:

None

Formula:

C33H36O10N2S

Smiles:

CC(=O)OCC1OC(n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

COC(C)=O.Cc1ccc(-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

• CHEMBL1986022

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

AD03094

Formula: C19H18ON2S

Smiles:

Cc1ccc(-c2c3c([nH]c(=S)c2C#N)CC(C)(C)CC3=O)cc1

HBA:	3	RingCount:	3
HBD:	1	FractionCSP3:	0.32
AlogP:	4.75	Num_rotatable_bonds:	1
MolWt:	322.43	Num_heavy_atoms:	23
TPSA:	56.65	NumAromaticRings:	2