GD001827

Name:

ACULEOSIDE B

Formula:

C57H88O27

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(OC[C@H](C)C[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](C)[C@H]6[C@@]5(C)CC[C@H]4[C@]32C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

CC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL504592
• CNP0264108

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

AD01788

Formula: C27H42O5

Smiles:

CC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1

HBA:	5	RingCount:	6
HBD:	3	FractionCSP3:	0.93
AlogP:	3.66	Num_rotatable_bonds:	0
MolWt:	446.63	Num_heavy_atoms:	32
TPSA:	79.15	NumAromaticRings:	0