GD002297

Name:

SYMPLOCOSOSIDE R

Formula:

C57H90O19

Smiles:

CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)CCC=C(C)C)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]3(C)[C@H](O)[C@H](O)[C@@]12CO

Aglycone:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

Sugarmoiety:

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

Other Identifiers

• CHEMBL453785
• CHEMBL502690
• CNP0208704

AD02207

Formula: C45H72O8

Smiles:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.82
AlogP:	7.87	Num_rotatable_bonds:	9
MolWt:	741.06	Num_heavy_atoms:	53
TPSA:	133.52	NumAromaticRings:	0