GD117463

Name:

clematomandshurica saponin a

Formula:

C92H142O46

Smiles:

COc1ccc(C=CC(=O)OC2C(O)C(C)OC(OCC3OC(OC4C(CO)OC(OC5COC(OC6C(O)C(C)OC(OC7C(OC8CCC9(C)C(CCC%10(C)C9CC=C9C%11CC(C)(C)CCC%11(C(=O)OC%11OC(COC%12OC(CO)C(OC%13OC(C)C(O)C(O)C%13O)C(O)C%12O)C(O)C(O)C%11O)CCC9%10C)C8(C)C)OCC(O)C7O)C6O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)C2O)cc1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1O

Sugarmoiety:

CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.CC1OC(OCC2OC(OC3C(CO)OC(OC4COC(OC5C(O)C(C)OC(OC6C(O)OCC(O)C6O)C5O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0440202

AD00086

Formula: C30H48O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD12114

Formula: C10H10O4

Smiles:

COc1ccc(C=CC(=O)O)cc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.5	Num_rotatable_bonds:	3
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1