GD136601

Name:

Atriplicosaponin B

Formula:

C42H70O14S

Smiles:

CC1CCC2(C)CCC3(CO)C(=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1C

Aglycone:

CC1CCC2(C)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.O=S(=O)(O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0126442

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD55227

Formula: C30H50O2

Smiles:

CC1CCC2(C)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C

HBA:	2	RingCount:	5
HBD:	2	FractionCSP3:	0.93
AlogP:	7.0	Num_rotatable_bonds:	1
MolWt:	442.73	Num_heavy_atoms:	32
TPSA:	40.46	NumAromaticRings:	0