GD000115

Name:

PERENNISOSIDE I

Formula:

C52H82O21

Smiles:

CC(=O)OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(COC(C)=O)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

CC(=O)OCC1(C)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL449236
• CHEMBL503955
• CNP0145924

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD00141

Formula: C32H50O6

Smiles:

CC(=O)OCC1(C)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C

HBA:	6	RingCount:	5
HBD:	3	FractionCSP3:	0.88
AlogP:	5.75	Num_rotatable_bonds:	3
MolWt:	530.75	Num_heavy_atoms:	38
TPSA:	104.06	NumAromaticRings:	0