GD005952

Name:

SYMPLOCOSOSIDE K

Formula:

C67H98O24

Smiles:

COC(=O)[C@@H]1O[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)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=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:

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

Other Identifiers

• CHEMBL501323
• CNP0250843

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