GD145178

Name:

Physenoside S6

Formula:

C78H128O33

Smiles:

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OCC(OC(=O)CCCCCCCC(=O)CCCCCCCOC3OCC(O)C(O)C3O)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

Aglycone:

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

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O.OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0023844

AD00478

Formula: C30H48O5

Smiles:

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

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	2
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0

AD51697

Formula: C16H30O4

Smiles:

O=C(O)CCCCCCCC(=O)CCCCCCCO

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.88
AlogP:	3.7	Num_rotatable_bonds:	15
MolWt:	286.41	Num_heavy_atoms:	20
TPSA:	74.6	NumAromaticRings:	0