GD002762

Name:

SYMPLOCOSOSIDE J

Formula:

C66H96O24

Smiles:

CC(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)[C@H](OC(=O)C=C(C)CCC=C(C)C)[C@H](OC(=O)c6ccccc6)[C@@]5(CO)[C@H](O)[C@H](O)[C@]34C)C2(C)C)O[C@@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

Aglycone:

CC(C)=CCCC(C)=CC(=O)OC1C(OC(=O)c2ccccc2)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

Sugarmoiety:

CC(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)OC(C(=O)O)C1OC1OC(CO)C(O)C1O

Other Identifiers

• CHEMBL502506
• CNP0224254

AD02598

Formula: C47H68O8

Smiles:

CC(C)=CCCC(C)=CC(=O)OC1C(OC(=O)c2ccccc2)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

HBA:	8	RingCount:	6
HBD:	4	FractionCSP3:	0.7
AlogP:	8.13	Num_rotatable_bonds:	8
MolWt:	761.05	Num_heavy_atoms:	55
TPSA:	133.52	NumAromaticRings:	1