GD000586

Name:

None

Formula:

C90H93O28N11Cl2

Smiles:

CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(C)c(OCc5ccccc5)c4[N+](=O)[O-])c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.Cc1ccc(C(=O)Nc2cccc(CNC3(C)CC(O)OC(C)C3O)c2)c([N+](=O)[O-])c1OCc1ccccc1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1213343
• CHEMBL3218301

AD00637

Formula: C55H52O17N8Cl2

Smiles:

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	25	RingCount:	10
HBD:	16	FractionCSP3:	0.28
AlogP:	2.4	Num_rotatable_bonds:	8
MolWt:	1143.94	Num_heavy_atoms:	80
TPSA:	406.86	NumAromaticRings:	5

AD00638

Formula: C29H33O7N3

Smiles:

Cc1ccc(C(=O)Nc2cccc(CNC3(C)CC(O)OC(C)C3O)c2)c([N+](=O)[O-])c1OCc1ccccc1

HBA:	10	RingCount:	4
HBD:	4	FractionCSP3:	0.34
AlogP:	4.07	Num_rotatable_bonds:	9
MolWt:	535.6	Num_heavy_atoms:	39
TPSA:	143.19	NumAromaticRings:	3