GD001547

Name:

SYMPLOCOSOSIDE F

Formula:

C61H98O21

Smiles:

CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](OC(=O)C=C(C)CCC=C(C)C)[C@@]5(CO)[C@H](O)[C@H](O)[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

Aglycone:

CC(C)=CCCC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO.CCCCOC=O

Sugarmoiety:

OCC1OC(OC2C(O)OC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

Other Identifiers

• CHEMBL508356
• CNP0246225

AD01541

Formula: C40H64O6

Smiles:

CC(C)=CCCC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.82
AlogP:	7.3	Num_rotatable_bonds:	6
MolWt:	640.95	Num_heavy_atoms:	46
TPSA:	107.22	NumAromaticRings:	0

AD01542

Formula: C5H10O2

Smiles:

CCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.96	Num_rotatable_bonds:	4
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0