GD143842

Name:

Anguivioside B

Formula:

C48H74O20

Smiles:

CC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(OC(=O)CC(=O)O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C

Aglycone:

CC1CCC2(OC1O)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.O=C(O)CC(=O)O

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0311298

AD13454

Formula: C3H4O4

Smiles:

O=C(O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.33
AlogP:	-0.45	Num_rotatable_bonds:	2
MolWt:	104.06	Num_heavy_atoms:	7
TPSA:	74.6	NumAromaticRings:	0

AD50139

Formula: C27H42O4

Smiles:

CC1CCC2(OC1O)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.93
AlogP:	5.03	Num_rotatable_bonds:	0
MolWt:	430.63	Num_heavy_atoms:	31
TPSA:	58.92	NumAromaticRings:	0