GD157201

Name:

clematochinenoside a

Formula:

C104H162O57

Smiles:

COc1ccc(C=CC(=O)OC2C(OC3C(CO)OC(OC4COC(OC5C(O)C(C)OC(OC6C(OC7CCC8(C)C(CCC9(C)C8CC=C8C%10CC(C)(C)CCC%10(C(=O)OC%10OC(CO)C(OC%11OC(CO)C(OC%12OC(C)C(O)C(O)C%12O)C(O)C%11O)C(O)C%10O)CCC89C)C7(C)CO)OCC(O)C6O)C5O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2OC2OC(COC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1O

Aglycone:

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

Sugarmoiety:

CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.CC1OC(OCC2OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5COC(OC6C(O)C(C)OC(OC7C(O)OCC(O)C7O)C6O)C(O)C5O)C(O)C4O)C3O)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0477721

AD00356

Formula: C30H48O4

Smiles:

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

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.21	Num_rotatable_bonds:	2
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	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