GD003822

Name:

None

Formula:

C282H433O126N53S8

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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(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

• CHEMBL1229207

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD03371

Formula: C8H16O12S3

Smiles:

O=S(=O)(O)CC1OC(O)C(CS(=O)(=O)O)C(CS(=O)(=O)O)C1O

HBA:	12	RingCount:	1
HBD:	5	FractionCSP3:	1.0
AlogP:	-3.04	Num_rotatable_bonds:	6
MolWt:	400.41	Num_heavy_atoms:	23
TPSA:	212.8	NumAromaticRings:	0

AD03416

Formula: C241H365O81N53S

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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(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:	134	RingCount:	10
HBD:	73	FractionCSP3:	0.61
AlogP:	-15.62	Num_rotatable_bonds:	194
MolWt:	5332.93	Num_heavy_atoms:	376
TPSA:	2100.28	NumAromaticRings:	9