GD002273

Name:

AESCIN

Formula:

C54H84O23

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(CO)C(CC1(C)C)C1=CCC3[C@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O

Aglycone:

CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CHEMBL1159567
• CHEMBL2093110
• CNP0228628

AD02187

Formula: C37H58O8

Smiles:

CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.84
AlogP:	5.11	Num_rotatable_bonds:	5
MolWt:	630.86	Num_heavy_atoms:	45
TPSA:	133.52	NumAromaticRings:	0