GD010448

Name:

None

Formula:

C46H67O57N3S8

Smiles:

CC(=O)OCC(=CC(=O)O)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(CS(=O)(=O)O)C(O)C(OC(C)=O)C5NS(=O)(=O)O)C(OC(C)=O)C4OS(=O)(=O)O)C(OC(C)=O)C3NS(=O)(=O)O)C(OC(C)=O)C2OS(=O)(=O)O)C(OC(C)=O)C1NS(=O)(=O)O

Aglycone:

CC(=O)OCC(O)=CC(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.CS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(=O)OC1C(O)C(O)OC(OC2C(C(=O)O)OC(OC3C(O)OC(OC4C(C(=O)O)OC(OC5C(O)OC(O)C(O)C5OC(C)=O)C(O)C4OC(C)=O)C(O)C3OC(C)=O)C(O)C2OC(C)=O)C1O

Other Identifiers

• CHEMBL1207507

AD00013

Formula: CH4O3S

Smiles:

CS(=O)(=O)O

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.5	Num_rotatable_bonds:	0
MolWt:	96.11	Num_heavy_atoms:	5
TPSA:	54.37	NumAromaticRings:	0

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD00083

Formula: H3O3NS

Smiles:

NS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-1.25	Num_rotatable_bonds:	0
MolWt:	97.09	Num_heavy_atoms:	5
TPSA:	80.39	NumAromaticRings:	0

AD08063

Formula: C6H8O5

Smiles:

CC(=O)OCC(O)=CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.33
AlogP:	0.08	Num_rotatable_bonds:	3
MolWt:	160.12	Num_heavy_atoms:	11
TPSA:	83.83	NumAromaticRings:	0