GD024897

Name:

None

Formula:

C84H115O39NCl2

Smiles:

C=CCOc1cc(C)c(C(=O)O[C@@H]2CO[C@@]3(O[C@H]4[C@@H](CO[C@H](O[C@@H]5O[C@H](COC)[C@H](O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H]8O[C@]9(C[C@H](O)[C@H](O[C@@H]%10C[C@H](O[C@@H]%11C[C@@](C)([N+](=O)[O-])[C@H](OC)[C@H](C)O%11)[C@H](OC(=O)c%11c(C)c(Cl)c(OCC=C)c(Cl)c%11OC)[C@H](C)O%10)[C@H](C)O9)O[C@@]8(C)[C@H]7O)[C@]6(C)O)[C@H](O)[C@H]5OC)[C@@H]4OCCO)O3)[C@@H]3OCO[C@H]23)c(OCC=C)c1

Aglycone:

C=CCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1Cl.C=CCOc1cc(C)c(C(=O)OC2COC3(OC4COC(O)C(OCCO)C4O3)C3OCOC23)c(OCC=C)c1.CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COC1C(C)OC(O)CC1(C)[N+](=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

• CHEMBL385529

AD01373

Formula: C14H12O4Cl2

Smiles:

C=CCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1Cl

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.25
AlogP:	3.57	Num_rotatable_bonds:	5
MolWt:	291.13	Num_heavy_atoms:	18
TPSA:	55.76	NumAromaticRings:	1

AD01374

Formula: C13H22O8

Smiles:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2

HBA:	8	RingCount:	3
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.56	Num_rotatable_bonds:	0
MolWt:	306.31	Num_heavy_atoms:	21
TPSA:	117.84	NumAromaticRings:	0

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

AD16572

Formula: C27H34O13

Smiles:

C=CCOc1cc(C)c(C(=O)OC2COC3(OC4COC(O)C(OCCO)C4O3)C3OCOC23)c(OCC=C)c1

HBA:	13	RingCount:	5
HBD:	2	FractionCSP3:	0.59
AlogP:	0.59	Num_rotatable_bonds:	11
MolWt:	566.56	Num_heavy_atoms:	40
TPSA:	149.83	NumAromaticRings:	1