GD001186

Name:

AJUGASALICIOSIDE G

Formula:

C39H62O13

Smiles:

CC[C@@H]1[C@H](O)[C@H]([C@H](C)[C@]2(O)[C@H](O)C[C@@H]3C4=CC[C@@H]5C[C@H](O[C@@H]6O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)O[C@@]1(C)COC(C)=O

Aglycone:

CCC1C(O)C(C(C)C2(O)C(O)CC3C4=CCC5CC(O)CCC5(C)C4CCC32C)OC1(C)COC(C)=O.COC(C)=O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL486217
• CNP0236226

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD01236

Formula: C31H50O7

Smiles:

CCC1C(O)C(C(C)C2(O)C(O)CC3C4=CCC5CC(O)CCC5(C)C4CCC32C)OC1(C)COC(C)=O

HBA:	7	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	3.76	Num_rotatable_bonds:	5
MolWt:	534.73	Num_heavy_atoms:	38
TPSA:	116.45	NumAromaticRings:	0