GD018255

Name:

SENEGOSE A

Formula:

C61H76O35

Smiles:

COc1cc(C=CC(=O)OC[C@]2(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(=O)C=Cc4ccc(O)c(OC)c4)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2OC(=O)c2ccccc2)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(OC)c1.COC(C)=O.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1

Sugarmoiety:

OCC1OC(OC2C(O)OC(OC3C(O)C(O)OC(OC4(O)OC(CO)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL504200
• CNP0121417

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

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

AD00132

Formula: C11H12O4

Smiles:

COC(=O)C=Cc1ccc(O)c(OC)c1

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.59	Num_rotatable_bonds:	3
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1

AD00175

Formula: C10H10O4

Smiles:

COc1cc(C=CC(=O)O)ccc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.5	Num_rotatable_bonds:	3
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1