GD012850

Name:

SECURIOSIDE A

Formula:

C72H106O33

Smiles:

COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@@]3(CO)CC4)[C@H](O[C@@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)cc1OC

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COC(C)=O.COc1ccc(C=CC(=O)O)cc1OC

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(O)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2303742
• CNP0049364

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

AD02512

Formula: C30H46O7

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.24	Num_rotatable_bonds:	3
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0

AD09650

Formula: C11H12O4

Smiles:

COc1ccc(C=CC(=O)O)cc1OC

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.8	Num_rotatable_bonds:	4
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1