GD033514

Name:

Dumortierinoside A (Methyl)

Formula:

C49H76O19

Smiles:

COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](O)[C@@]56C[C@H](OC6=O)[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:

CC1(C)CC(O)C23CC(OC2=O)C2(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1

Sugarmoiety:

COC(=O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL2047209
• CNP0301924

AD20149

Formula: C30H46O4

Smiles:

CC1(C)CC(O)C23CC(OC2=O)C2(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.9
AlogP:	5.66	Num_rotatable_bonds:	0
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	66.76	NumAromaticRings:	0