GD002139

Name:

IMBRICATOSIDE B

Formula:

C41H71O17S

Smiles:

CO[C@@H]1[C@H](O[C@H]2[C@H](O[C@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@H]4[C@@]3(C)CC[C@H]3[C@@]4(O)[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]43C)C(C)C)O[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2O)O[C@@H](C)[C@H](OC)[C@@H]1O

Aglycone:

CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O.CCOS(=O)(=O)[O-]

Sugarmoiety:

COC1C(C)OC(OC2C(O)OC(O)C2O)C(OC)C1O

Other Identifiers

• CHEMBL504591

AD02072

Formula: C27H48O6

Smiles:

CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O

HBA:	6	RingCount:	4
HBD:	6	FractionCSP3:	1.0
AlogP:	2.47	Num_rotatable_bonds:	5
MolWt:	468.68	Num_heavy_atoms:	33
TPSA:	121.38	NumAromaticRings:	0

AD02073

Formula: C2H5O4S

Smiles:

CCOS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.52	Num_rotatable_bonds:	2
MolWt:	125.12	Num_heavy_atoms:	7
TPSA:	66.43	NumAromaticRings:	0