GD157029

Name:

Atroximasaponin F1

Formula:

C71H104O33

Smiles:

COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC5(CO)C(=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)cc1

Aglycone:

CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COC(C)=O.COc1ccc(C=CC(=O)O)cc1

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(O)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0426803

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD02513

Formula: C10H10O3

Smiles:

COc1ccc(C=CC(=O)O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.79	Num_rotatable_bonds:	3
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD50918

Formula: C30H46O8

Smiles:

CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

HBA:	8	RingCount:	5
HBD:	6	FractionCSP3:	0.87
AlogP:	3.21	Num_rotatable_bonds:	3
MolWt:	534.69	Num_heavy_atoms:	38
TPSA:	155.52	NumAromaticRings:	0