GD155316

Name:

arugomycin

Formula:

C80H114O37N2

Smiles:

COC(=O)C1c2cc3c(c(O)c2C(OC2CC(OC)C(OC4CC(O)C(OC5CC(OC)C(OC6CC(OC)C(OC(=O)C=CC(=O)O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)(N(O)O)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O

Aglycone:

CC1OC(O)CC(C)(N(O)O)C1O.COC(=O)C1c2cc3c(c(O)c2C(O)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O.O=C(O)C=CC(=O)O

Sugarmoiety:

CC1OC(O)CC(O)C1O.COC1CC(O)OC(C)C1O.COC1CC(OC2C(C)OC(OC3C(O)CC(OC4C(C)OC(O)CC4OC)OC3C)CC2OC)OC(C)C1O

Other Identifiers

• CNP0475905

AD06648

Formula: C29H31O12N

Smiles:

COC(=O)C1c2cc3c(c(O)c2C(O)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O

HBA:	13	RingCount:	6
HBD:	6	FractionCSP3:	0.48
AlogP:	-0.07	Num_rotatable_bonds:	2
MolWt:	585.56	Num_heavy_atoms:	42
TPSA:	203.52	NumAromaticRings:	2

AD47859

Formula: C7H15O5N

Smiles:

CC1OC(O)CC(C)(N(O)O)C1O

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-0.69	Num_rotatable_bonds:	1
MolWt:	193.2	Num_heavy_atoms:	13
TPSA:	93.39	NumAromaticRings:	0

AD58841

Formula: C4H4O4

Smiles:

O=C(O)C=CC(=O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.29	Num_rotatable_bonds:	2
MolWt:	116.07	Num_heavy_atoms:	8
TPSA:	74.6	NumAromaticRings:	0