GD025104

Name:

ESCIN IVE

Formula:

C53H84O23

Smiles:

CC=C(C)C(=O)OC[C@]12[C@H](O)[C@@H](O)C(C)(C)C[C@@H]1C1=CC[C@@H]3[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O

Aglycone:

CC=C(C)C(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C)C(O)C2O

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CHEMBL455831
• CHEMBL503158
• CNP0293591

AD16684

Formula: C35H56O7

Smiles:

CC=C(C)C(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C)C(O)C2O

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.86
AlogP:	4.54	Num_rotatable_bonds:	4
MolWt:	588.83	Num_heavy_atoms:	42
TPSA:	127.45	NumAromaticRings:	0