GD005951

Name:

SYMPLOCOSOSIDE E

Formula:

C65H98O23

Smiles:

CCCCOC(=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=Cc6ccccc6)[C@H](OC(=O)C(C)CC)[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](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

Aglycone:

CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO.CCCCOC=O

Sugarmoiety:

OCC1OC(OC2C(O)OC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

Other Identifiers

• CHEMBL507867
• CNP0386624

AD01542

Formula: C5H10O2

Smiles:

CCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.96	Num_rotatable_bonds:	4
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0

AD04974

Formula: C44H64O8

Smiles:

CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

HBA:	8	RingCount:	6
HBD:	4	FractionCSP3:	0.73
AlogP:	6.89	Num_rotatable_bonds:	7
MolWt:	720.99	Num_heavy_atoms:	52
TPSA:	133.52	NumAromaticRings:	1