GD003964

Name:

None

Formula:

C266H392O118N53S8

Smiles:

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H]2[C@H](O[C@@H]3[C@H](OC)[C@H](OC)[C@H](O[C@@H]4[C@H](CS(=O)(=O)[O-])O[C@H](O[C@@H]5[C@H](OC)[C@H](OC)[C@H](O[C@@H]6[C@H](COS(=O)(=O)[O-])O[C@H](OC)[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])O[C@H]5C(=O)[O-])[C@H](CS(=O)(=O)[O-])[C@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@H](C)O)[C@H](C)CC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O

Aglycone:

CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(N)=O)C1=O)NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])CC1OC(O)C(CS(=O)(=O)[O-])C(CS(=O)(=O)[O-])C1O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

CCC1(C(=O)O)OC(O)C(OC)C(OC)C1OC1OC(CO)C(OC)C(OC)C1O.COC1OC(O)C(OC2OC(C(=O)O)C(O)C(OC)C2OC)C(O)O1

Other Identifiers

• CHEMBL1213080

AD00426

Formula: HO4S

Smiles:

O=S(=O)([O-])O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.0
AlogP:	-1.0	Num_rotatable_bonds:	0
MolWt:	97.07	Num_heavy_atoms:	5
TPSA:	77.43	NumAromaticRings:	0

AD00581

Formula: CH3O4S

Smiles:

COS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.91	Num_rotatable_bonds:	1
MolWt:	111.1	Num_heavy_atoms:	6
TPSA:	66.43	NumAromaticRings:	0

AD03370

Formula: C225H333O73N53S

Smiles:

CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(N)=O)C1=O)NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O

HBA:	126	RingCount:	10
HBD:	73	FractionCSP3:	0.58
AlogP:	-15.75	Num_rotatable_bonds:	170
MolWt:	4980.5	Num_heavy_atoms:	352
TPSA:	2026.44	NumAromaticRings:	9

AD03532

Formula: C8H13O12S3

Smiles:

O=S(=O)([O-])CC1OC(O)C(CS(=O)(=O)[O-])C(CS(=O)(=O)[O-])C1O

HBA:	12	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-4.07	Num_rotatable_bonds:	6
MolWt:	397.38	Num_heavy_atoms:	23
TPSA:	221.29	NumAromaticRings:	0