GD013122

Name:

None

Formula:

C32H35O13N3S

Smiles:

COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C=CC(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1

Aglycone:

COC(C)=O.COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C=CC(C)=O)c1

Sugarmoiety:

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

Other Identifiers

• CHEMBL3329578

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

AD09834

Formula: C18H17O4N3S

Smiles:

COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C=CC(C)=O)c1

HBA:	7	RingCount:	2
HBD:	2	FractionCSP3:	0.11
AlogP:	4.01	Num_rotatable_bonds:	6
MolWt:	371.42	Num_heavy_atoms:	26
TPSA:	93.5	NumAromaticRings:	2