GD004734

Name:

SARASINOSIDE A1

Formula:

C62H100O26N2

Smiles:

CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@@H]3CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]3(C)CC5)OC[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:

CC(C)=CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C)C1CC3

Sugarmoiety:

CC(=O)NC1C(OC2COC(O)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O

Other Identifiers

• CHEMBL510197

AD04092

Formula: C29H46O2

Smiles:

CC(C)=CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C)C1CC3

HBA:	2	RingCount:	4
HBD:	1	FractionCSP3:	0.83
AlogP:	7.27	Num_rotatable_bonds:	4
MolWt:	426.69	Num_heavy_atoms:	31
TPSA:	37.3	NumAromaticRings:	0