GD130781

Name:

Tragopogonsaponin J

Formula:

C57H84O22

Smiles:

COc1cc(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COc1cc(CCC(=O)O)ccc1O

Sugarmoiety:

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

Other Identifiers

• CNP0002731

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

AD51290

Formula: C10H12O4

Smiles:

COc1cc(CCC(=O)O)ccc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.3
AlogP:	1.42	Num_rotatable_bonds:	4
MolWt:	196.2	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1