GD007662

Name:

None

Formula:

C42H59O35N3S2

Smiles:

CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O[C@@H]1C(C(=O)[O-])C[C@H](O[C@@H]2[C@H](CO)O[C@H](OC3C(C(=O)[O-])O[C@H](OC4[C@@H]5CO[C@H](O5)[C@H](NS(=O)(=O)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2C)[C@H](O)[C@H]1O

Aglycone:

CC(=O)NC1C(O)OC(CO)C(OC2CC(C(=O)[O-])C(O)C(O)C2O)C1C.COS(=O)(=O)O.O=C([O-])C1=CC(O)C(O)C(O)O1.O=S(=O)([O-])NC1C2OCC(O2)C(O)C1O

Sugarmoiety:

CC(=O)NC1C(O)OC(O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3187612

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

AD05467

Formula: C6H7O6

Smiles:

O=C([O-])C1=CC(O)C(O)C(O)O1

HBA:	6	RingCount:	1
HBD:	3	FractionCSP3:	0.5
AlogP:	-3.31	Num_rotatable_bonds:	1
MolWt:	175.12	Num_heavy_atoms:	12
TPSA:	110.05	NumAromaticRings:	0

AD06211

Formula: C16H26O10N

Smiles:

CC(=O)NC1C(O)OC(CO)C(OC2CC(C(=O)[O-])C(O)C(O)C2O)C1C

HBA:	11	RingCount:	2
HBD:	6	FractionCSP3:	0.88
AlogP:	-4.56	Num_rotatable_bonds:	5
MolWt:	392.38	Num_heavy_atoms:	27
TPSA:	188.84	NumAromaticRings:	0

AD06212

Formula: C6H10O7NS

Smiles:

O=S(=O)([O-])NC1C2OCC(O2)C(O)C1O

HBA:	8	RingCount:	2
HBD:	3	FractionCSP3:	1.0
AlogP:	-3.12	Num_rotatable_bonds:	2
MolWt:	240.21	Num_heavy_atoms:	15
TPSA:	128.15	NumAromaticRings:	0