GD000937

Name:

PAEONIFLORIN B

Formula:

C36H42O17

Smiles:

C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:

CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O.COC(=O)c1ccccc1

Sugarmoiety:

OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2205294
• CNP0077500

AD00480

Formula: C8H8O2

Smiles:

COC(=O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	0	FractionCSP3:	0.12
AlogP:	1.47	Num_rotatable_bonds:	1
MolWt:	136.15	Num_heavy_atoms:	10
TPSA:	26.3	NumAromaticRings:	1

AD00766

Formula: C17H18O6

Smiles:

CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O

HBA:	6	RingCount:	7
HBD:	2	FractionCSP3:	0.59
AlogP:	0.82	Num_rotatable_bonds:	3
MolWt:	318.33	Num_heavy_atoms:	23
TPSA:	85.22	NumAromaticRings:	1