GD017000

Name:

SYMPLOCOSOSIDE Q

Formula:

C64H102O23

Smiles:

CCOC(=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@H](OC(=O)C=C(C)CCC=C(C)C)[C@H](OC(=O)C(C)CC)[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:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO.CCOC=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL498952
• CNP0102956

AD02207

Formula: C45H72O8

Smiles:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.82
AlogP:	7.87	Num_rotatable_bonds:	9
MolWt:	741.06	Num_heavy_atoms:	53
TPSA:	133.52	NumAromaticRings:	0

AD10917

Formula: C3H6O2

Smiles:

CCOC=O

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