GD122273

Name:

Tragopogonsaponin O

Formula:

C63H94O26

Smiles:

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OCC(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)CCc5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)CC34C)C2(C)C)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)CCc1ccc(O)cc1

Sugarmoiety:

COC(=O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0275639

AD00309

Formula: C30H48O4

Smiles:

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

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD06527

Formula: C9H10O3

Smiles:

O=C(O)CCc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	1.41	Num_rotatable_bonds:	3
MolWt:	166.18	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1