GD023493

Name:

PURGIN III

Formula:

C142H228O54

Smiles:

CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H](O[C@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@H](CO)O[C@H](O[C@H]5[C@H](OC(=O)CCCCCCCCC)[C@@H](O[C@@H]6[C@H](C)O[C@@H]7O[C@H]8[C@@H](O[C@@H](CO)[C@@H](O)[C@H]8O)O[C@H](CCCCC)CCCCCCCCCC(=O)O[C@H]7[C@H]6O)O[C@@H](C)[C@H]5O[C@@H]5O[C@H](C)[C@H](OC(=O)CCCCC)[C@H](OC(=O)C=Cc6ccccc6)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)CCCCC)[C@H](OC(=O)C=Cc3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1

Sugarmoiety:

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(CO)C(O)C4O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2336637
• CNP0094426

AD00130

Formula: C6H12O2

Smiles:

CCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.83
AlogP:	1.65	Num_rotatable_bonds:	4
MolWt:	116.16	Num_heavy_atoms:	8
TPSA:	37.3	NumAromaticRings:	0

AD00362

Formula: C9H8O2

Smiles:

O=C(O)C=Cc1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.78	Num_rotatable_bonds:	2
MolWt:	148.16	Num_heavy_atoms:	11
TPSA:	37.3	NumAromaticRings:	1

AD01121

Formula: C28H50O11

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2O

HBA:	11	RingCount:	3
HBD:	5	FractionCSP3:	0.96
AlogP:	1.68	Num_rotatable_bonds:	5
MolWt:	562.7	Num_heavy_atoms:	39
TPSA:	164.37	NumAromaticRings:	0

AD01332

Formula: C10H20O2

Smiles:

CCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.9
AlogP:	3.21	Num_rotatable_bonds:	8
MolWt:	172.27	Num_heavy_atoms:	12
TPSA:	37.3	NumAromaticRings:	0

AD02342

Formula: C16H32O3

Smiles:

CCCCCC(O)CCCCCCCCCC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	4.52	Num_rotatable_bonds:	14
MolWt:	272.43	Num_heavy_atoms:	19
TPSA:	57.53	NumAromaticRings:	0