GD018571

Name:

None

Formula:

C76H79O58N3S8

Smiles:

O=C(O)C=C(COC(=O)c1ccccc1)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)c6ccccc6)C5NS(=O)(=O)O)C(OC(=O)c5ccccc5)C4OS(=O)(=O)O)C(OC(=O)c4ccccc4)C3NS(=O)(=O)O)C(OC(=O)c3ccccc3)C2OS(=O)(=O)O)C(OC(=O)c2ccccc2)C1NS(=O)(=O)O

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=C(O)C=C(O)COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(OC3C(C(=O)O)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1207529

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

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

AD13080

Formula: C11H10O5

Smiles:

O=C(O)C=C(O)COC(=O)c1ccccc1

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.09
AlogP:	1.37	Num_rotatable_bonds:	4
MolWt:	222.2	Num_heavy_atoms:	16
TPSA:	83.83	NumAromaticRings:	1