GD002528

Name:

None

Formula:

C78H109O38NCl2

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]2OC)[C@H](OC)[C@H](OC)C1O[C@@H]1O[C@H](C)[C@H](OC)C(O[C@@H]2O[C@H](C)[C@@H]3O[C@]4(C[C@H](OC)[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]2OC)[C@]1(C)OC

Aglycone:

COC1C(C)OC(O)CC1(C)[N+](=O)[O-].COC1C(O)OCC2OC3(OCC(OC(=O)c4c(C)cc(O)cc4O)C4OCOC43)OC21.COC1CC2(OC(C)C1O)OC1C(C)OC(O)C(OC)C1(C)O2.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

Sugarmoiety:

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

Other Identifiers

• CHEMBL439308

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

AD02403

Formula: C20H24O12

Smiles:

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

HBA:	12	RingCount:	5
HBD:	3	FractionCSP3:	0.65
AlogP:	-0.5	Num_rotatable_bonds:	3
MolWt:	456.4	Num_heavy_atoms:	32
TPSA:	151.6	NumAromaticRings:	1

AD02404

Formula: C15H26O8

Smiles:

COC1CC2(OC(C)C1O)OC1C(C)OC(O)C(OC)C1(C)O2

HBA:	8	RingCount:	3
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.25	Num_rotatable_bonds:	2
MolWt:	334.37	Num_heavy_atoms:	23
TPSA:	95.84	NumAromaticRings:	0