GD017366

Name:

None

Formula:

C159H159O51N21Cl4

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)c5oc6c(C)c(=O)c(N)c(C(=O)Nc7cccc(CN[C@@]8(C)C[C@H](O[C@@H]9[C@H](Oc%10c%11cc%12cc%10Oc%10ccc(cc%10Cl)[C@@H](O)[C@@H]%10NC(=O)[C@@H](NC(=O)[C@@H]%12NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](O)c%12ccc(c(Cl)c%12)O%11)c%11ccc(O)c(c%11)-c%11c(O)cc(O)cc%11[C@@H](C(=O)O)NC%10=O)O[C@H](CO)[C@H](O)[C@H]9O)O[C@H](C)[C@H]8O)c7)c-6nc45)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.Cc1c2oc3c(C)ccc(C(=O)Nc4cccc(CNC5(C)CC(O)OC(C)C5O)c4)c3nc-2c(C(=O)Nc2cccc(CNC3(C)CC(O)OC(C)C3O)c2)c(N)c1=O.NC(=O)CC1NC(=O)C(N)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL3347564

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

AD05136

Formula: C48H39O16N7Cl2

Smiles:

NC(=O)CC1NC(=O)C(N)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O

HBA:	23	RingCount:	10
HBD:	16	FractionCSP3:	0.2
AlogP:	1.6	Num_rotatable_bonds:	3
MolWt:	1016.76	Num_heavy_atoms:	71
TPSA:	391.75	NumAromaticRings:	5

AD12397

Formula: C44H52O10N6

Smiles:

Cc1c2oc3c(C)ccc(C(=O)Nc4cccc(CNC5(C)CC(O)OC(C)C5O)c4)c3nc-2c(C(=O)Nc2cccc(CNC3(C)CC(O)OC(C)C3O)c2)c(N)c1=O

HBA:	16	RingCount:	7
HBD:	10	FractionCSP3:	0.41
AlogP:	3.67	Num_rotatable_bonds:	10
MolWt:	824.93	Num_heavy_atoms:	60
TPSA:	250.76	NumAromaticRings:	3