GD027609

Name:

None

Formula:

C42H63O35N3S2

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

• CHEMBL3306252

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

AD02735

Formula: C6H11O7NS

Smiles:

O=S(=O)(O)NC1C2OCC(O2)C(O)C1O

HBA:	8	RingCount:	2
HBD:	4	FractionCSP3:	1.0
AlogP:	-2.78	Num_rotatable_bonds:	2
MolWt:	241.22	Num_heavy_atoms:	15
TPSA:	125.32	NumAromaticRings:	0

AD03451

Formula: C6H8O6

Smiles:

O=C(O)C1=CC(O)C(O)C(O)O1

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.5
AlogP:	-1.97	Num_rotatable_bonds:	1
MolWt:	176.12	Num_heavy_atoms:	12
TPSA:	107.22	NumAromaticRings:	0

AD18121

Formula: C16H27O10N

Smiles:

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

HBA:	11	RingCount:	2
HBD:	7	FractionCSP3:	0.88
AlogP:	-3.22	Num_rotatable_bonds:	5
MolWt:	393.39	Num_heavy_atoms:	27
TPSA:	186.01	NumAromaticRings:	0