GD144669

Name:

Pradimicin S

Formula:

C41H46O22N2S

Smiles:

CNC1C(C)OC(OC2c3cc(C)c(C(O)=NC(C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OC(CO)C(O)C(OS(=O)(=O)O)C1O

Aglycone:

COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=O.O=S(=O)(O)O

Sugarmoiety:

CNC1C(C)OC(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0189267

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

AD48178

Formula: C28H23O11N

Smiles:

COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=O

HBA:	12	RingCount:	5
HBD:	7	FractionCSP3:	0.21
AlogP:	2.42	Num_rotatable_bonds:	4
MolWt:	549.49	Num_heavy_atoms:	40
TPSA:	214.41	NumAromaticRings:	3