GD022847

Name:

THEASAPONINS E1

Formula:

C59H90O27

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](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(C=O)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)(C=O)C5CCC43C)C2CC1(C)C

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CHEMBL451530
• CNP0156967

AD15436

Formula: C37H56O8

Smiles:

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

HBA:	8	RingCount:	5
HBD:	3	FractionCSP3:	0.81
AlogP:	5.32	Num_rotatable_bonds:	5
MolWt:	628.85	Num_heavy_atoms:	45
TPSA:	130.36	NumAromaticRings:	0