GD009421

Name:

PANICULATUMOSIDE E

Formula:

C53H82O24

Smiles:

CO[C@@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)OC5CO[C@]6(C)OC=C(CC[C@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@H](C)O1

Aglycone:

CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

Sugarmoiety:

COC1CC(O)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)O2)C(C)O1

Other Identifiers

• CHEMBL499460
• CNP0113900

AD00194

Formula: C21H28O5

Smiles:

CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

HBA:	5	RingCount:	5
HBD:	1	FractionCSP3:	0.76
AlogP:	3.08	Num_rotatable_bonds:	0
MolWt:	360.45	Num_heavy_atoms:	26
TPSA:	64.99	NumAromaticRings:	0