GD012830

Name:

PURGIN I

Formula:

C144H232O52

Smiles:

CCCCCCCCCCCC(=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)CCCCCCCCCCC)[C@@H](O[C@@H]6[C@H](C)O[C@@H]7O[C@H]8[C@@H](O[C@@H](C)[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)[C@H](C)CC)[C@H](O)[C@H]5OC(=O)C=Cc5ccccc5)[C@H](O)[C@H]4O)O[C@@H](C)[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)[C@H](C)CC)[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:

CCC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=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(C)C(O)C4O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2336642
• CNP0085395

AD00188

Formula: C12H24O2

Smiles:

CCCCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.92
AlogP:	3.99	Num_rotatable_bonds:	10
MolWt:	200.32	Num_heavy_atoms:	14
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

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD01035

Formula: C28H50O10

Smiles:

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

HBA:	10	RingCount:	3
HBD:	4	FractionCSP3:	0.96
AlogP:	2.71	Num_rotatable_bonds:	4
MolWt:	546.7	Num_heavy_atoms:	38
TPSA:	144.14	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