GD112257

Name:

None

Formula:

C31H34O12N2S

Smiles:

CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1C

Aglycone:

CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• ZINC000082178562

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

AD03984

Formula: C17H16O3N2S

Smiles:

CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1

HBA:	5	RingCount:	2
HBD:	1	FractionCSP3:	0.24
AlogP:	3.78	Num_rotatable_bonds:	4
MolWt:	328.39	Num_heavy_atoms:	23
TPSA:	75.11	NumAromaticRings:	2