GD000944

Name:

POLYGALASAPONIN E

Formula:

C47H74O19

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)O[C@H](CO)[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(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

Other Identifiers

• CHEMBL503227
• CNP0187170

AD00250

Formula: C30H46O6

Smiles:

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

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.87
AlogP:	5.27	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	115.06	NumAromaticRings:	0