GD013312

Name:

None

Formula:

C82H111O44NCl2

Smiles:

COC[C@@H]1O[C@H](O[C@@H]2OC[C@@H]3O[C@]4(OC[C@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OCC(=O)OC)[C@H](OC)[C@H](OCC(=O)OC)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H]3O[C@]4(C[C@H](O)[C@H](O[C@@H]5C[C@H](O[C@@H]6C[C@@](C)([N+](=O)[O-])[C@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@H](C)O5)[C@H](C)O4)O[C@@]3(C)[C@H]2OCC(=O)OC)[C@]1(C)O

Aglycone:

COC(=O)CO.COC(=O)COC1C(O)OC(C)C2OC3(CC(O)C(O)C(C)O3)OC21C.COC(=O)COC1C(O)OCC2OC3(OCC(OC(=O)c4c(C)cc(O)cc4O)C4OCOC43)OC21.COC1C(C)OC(O)CC1(C)[N+](=O)[O-].COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

Sugarmoiety:

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1(C)O

Other Identifiers

• CHEMBL411588

AD01375

Formula: C8H15O5N

Smiles:

COC1C(C)OC(O)CC1(C)[N+](=O)[O-]

HBA:	6	RingCount:	1
HBD:	1	FractionCSP3:	1.0
AlogP:	0.16	Num_rotatable_bonds:	2
MolWt:	205.21	Num_heavy_atoms:	14
TPSA:	81.83	NumAromaticRings:	0

AD01435

Formula: C11H8O4Cl2

Smiles:

COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	2.71	Num_rotatable_bonds:	2
MolWt:	251.06	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	1

AD09952

Formula: C3H6O3

Smiles:

COC(=O)CO

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.67
AlogP:	-0.85	Num_rotatable_bonds:	1
MolWt:	90.08	Num_heavy_atoms:	6
TPSA:	46.53	NumAromaticRings:	0

AD09953

Formula: C16H26O10

Smiles:

COC(=O)COC1C(O)OC(C)C2OC3(CC(O)C(O)C(C)O3)OC21C

HBA:	10	RingCount:	3
HBD:	3	FractionCSP3:	0.94
AlogP:	-1.36	Num_rotatable_bonds:	3
MolWt:	378.37	Num_heavy_atoms:	26
TPSA:	133.14	NumAromaticRings:	0

AD09954

Formula: C22H26O14

Smiles:

COC(=O)COC1C(O)OCC2OC3(OCC(OC(=O)c4c(C)cc(O)cc4O)C4OCOC43)OC21

HBA:	14	RingCount:	5
HBD:	3	FractionCSP3:	0.64
AlogP:	-0.95	Num_rotatable_bonds:	5
MolWt:	514.44	Num_heavy_atoms:	36
TPSA:	177.9	NumAromaticRings:	1