GD034310

Name:

Gleditsioside N

Formula:

C88H138O38

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](OC(=O)[C@@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)CC[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)(C)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)O[C@H](COC(=O)C(C)=CCC[C@@](C)(O)C=C)[C@H]1O

Aglycone:

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

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(OC2C(OCC3OC(O)C(O)C(O)C3O)OCC(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL3357151
• CNP0355814

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

AD00308

Formula: C10H16O4

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.5
AlogP:	0.71	Num_rotatable_bonds:	6
MolWt:	200.23	Num_heavy_atoms:	14
TPSA:	77.76	NumAromaticRings:	0

AD16362

Formula: C11H18O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.55
AlogP:	1.82	Num_rotatable_bonds:	5
MolWt:	198.26	Num_heavy_atoms:	14
TPSA:	46.53	NumAromaticRings:	0