GD140675

Name:

Barbatoside B

Formula:

C38H48O20

Smiles:

COc1ccc(C=CC(=O)OC2C(OC(C)(CC(=O)O)CC(=O)OCC=Cc3cc(O)c(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)OC(CO)C(O)C2O)cc1

Aglycone:

COc1cc(C=CCOC(=O)CC(C)(O)CC(=O)O)cc(O)c1O.COc1ccc(C=CC(=O)O)cc1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0206725

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

AD54370

Formula: C16H20O8

Smiles:

COc1cc(C=CCOC(=O)CC(C)(O)CC(=O)O)cc(O)c1O

HBA:	8	RingCount:	1
HBD:	4	FractionCSP3:	0.38
AlogP:	1.28	Num_rotatable_bonds:	8
MolWt:	340.33	Num_heavy_atoms:	24
TPSA:	133.52	NumAromaticRings:	1