GD002661

Name:

SENEGIN IV

Formula:

C80H120O39

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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@](C)(C(=O)O)[C@H]6CC[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1

Sugarmoiety:

CC1OC(OC2C(O)C(C)OC(O)C2OC2OC(C)C(OC3OCC(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL526176

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

AD02513

Formula: C10H10O3

Smiles:

COc1ccc(C=CC(=O)O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.79	Num_rotatable_bonds:	3
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1