GD031425

Name:

CLEMATOCHINENOSIDE A

Formula:

C104H162O57

Smiles:

COc1ccc(C=CC(=O)O[C@@H]2[C@H](O[C@@H]3[C@H](CO)O[C@H](O[C@@H]4CO[C@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O[C@@H]7CC[C@]8(C)[C@H](CC[C@]9(C)[C@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@H](O[C@@H]%12O[C@H](C)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@@]7(C)CO)OC[C@H](O)[C@H]6O)O[C@@H](C)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)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(OCC3OC(O)C(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

• CHEMBL1171251
• CNP0107820

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