GD154215

Name:

virgaureasaponin 4

Formula:

C70H114O36

Smiles:

CC1OC(OC2C(OC3C(O)COC(OC4C(C)OC(OC5C(OC(=O)C67CCC(C)(C)CC6C6=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)C(C)(CO)C9CCC8(C)C6(C)CC7O)OCC(O)C5O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(OC3C(O)COC(OC4C(C)OC(OC5C(O)OCC(O)C5O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0474793

AD10010

Formula: C30H48O6

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1

HBA:	6	RingCount:	5
HBD:	5	FractionCSP3:	0.9
AlogP:	4.15	Num_rotatable_bonds:	2
MolWt:	504.71	Num_heavy_atoms:	36
TPSA:	118.22	NumAromaticRings:	0