GD022209

Name:

GYMNOCLADUS SAPONIN G

Formula:

C100H160O53

Smiles:

C=C[C@](C)(CCC=C(C)C(=O)O[C@@H]1C[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2CC1(C)C)O[C@@H]1OC[C@H](OC(=O)CC(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2CC1(C)C.CC(C)CC(=O)O

Sugarmoiety:

CC1OC(OCC2OC(O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1COC(OC2C(OCC3OC(O)C(O)C(O)C3O)OCC(O)C2O)C(O)C1O.OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL524318

AD00281

Formula: C5H10O2

Smiles:

CC(C)CC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD15087

Formula: C40H62O9

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2CC1(C)C

HBA:	9	RingCount:	5
HBD:	6	FractionCSP3:	0.8
AlogP:	5.33	Num_rotatable_bonds:	8
MolWt:	686.93	Num_heavy_atoms:	49
TPSA:	164.75	NumAromaticRings:	0