GD141813

Name:

Polygalasaponin Xliv

Formula:

C76H114O37

Smiles:

COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)cc1OC

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1OC

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0081259

AD02512

Formula: C30H46O7

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.24	Num_rotatable_bonds:	3
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0

AD09650

Formula: C11H12O4

Smiles:

COc1ccc(C=CC(=O)O)cc1OC

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.8	Num_rotatable_bonds:	4
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1