GD121584

Name:

Ligatoside A

Formula:

C51H74O19

Smiles:

COc1ccc(C(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O)OC(CO)C(O)C2O)cc1OC

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.COc1ccc(C(=O)O)cc1OC

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0265380

AD04892

Formula: C9H10O4

Smiles:

COc1ccc(C(=O)O)cc1OC

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.22
AlogP:	1.4	Num_rotatable_bonds:	3
MolWt:	182.17	Num_heavy_atoms:	13
TPSA:	55.76	NumAromaticRings:	1

AD08856

Formula: C30H48O5

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	2
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0