GD001794

Name:

POLYGALASAPONIN XXVIII

Formula:

C54H86O24

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@@]3(C)C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C)[C@@]3(CO)CC4)O[C@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2(C)C1

Sugarmoiety:

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

Other Identifiers

• CHEMBL453933

AD01758

Formula: C31H48O7

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2(C)C1

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.63	Num_rotatable_bonds:	3
MolWt:	532.72	Num_heavy_atoms:	38
TPSA:	135.29	NumAromaticRings:	0