GD144655

Name:

Neopalytoxin

Formula:

C129H221O53N3

Smiles:

C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC3(O)OC(CC(O)CCCCCCCC45CC(C)CC(C)(O4)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C4OC(CC(O)C(O)C(C)=CC6CC(C)C(C(O)=NC=CC(O)=NCCCO)O6)C(O)C(O)C4O)O5)C(O)C(O)C3O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1O

Aglycone:

C=C(C=CCC(O)C(O)C(O)CC=CC=CC(C)O)CCC(O)C(O)C(O)C(C)C.C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2.CC(=CC1CC(C)C(C(O)=NC=CC(O)=NCCCO)O1)C(O)C(C)O.CC(O)C(C)C=CC(O)CCC(O)C(O)C1CC(O)C(O)C(CC(O)C(C)O)O1.CCCCCC(C)CC1OC2(CCCCCCCC(C)O)CC(C)CC1(C)O2

Sugarmoiety:

OC(O)C(O)C(O)C(O)C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0017506

AD13762

Formula: C23H40O7

Smiles:

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

HBA:	7	RingCount:	0
HBD:	7	FractionCSP3:	0.65
AlogP:	0.97	Num_rotatable_bonds:	15
MolWt:	428.57	Num_heavy_atoms:	30
TPSA:	141.61	NumAromaticRings:	0

AD13765

Formula: C20H38O9

Smiles:

CC(O)C(C)C=CC(O)CCC(O)C(O)C1CC(O)C(O)C(CC(O)C(C)O)O1

HBA:	9	RingCount:	1
HBD:	8	FractionCSP3:	0.9
AlogP:	-1.57	Num_rotatable_bonds:	11
MolWt:	422.52	Num_heavy_atoms:	29
TPSA:	171.07	NumAromaticRings:	0

AD13766

Formula: C25H48O3

Smiles:

CCCCCC(C)CC1OC2(CCCCCCCC(C)O)CC(C)CC1(C)O2

HBA:	3	RingCount:	2
HBD:	1	FractionCSP3:	1.0
AlogP:	7.0	Num_rotatable_bonds:	14
MolWt:	396.66	Num_heavy_atoms:	28
TPSA:	38.69	NumAromaticRings:	0

AD45095

Formula: C18H31O6N

Smiles:

C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2

HBA:	7	RingCount:	3
HBD:	5	FractionCSP3:	0.89
AlogP:	-0.14	Num_rotatable_bonds:	8
MolWt:	357.45	Num_heavy_atoms:	25
TPSA:	114.4	NumAromaticRings:	0

AD58116

Formula: C18H30O6N2

Smiles:

CC(=CC1CC(C)C(C(O)=NC=CC(O)=NCCCO)O1)C(O)C(C)O

HBA:	8	RingCount:	1
HBD:	5	FractionCSP3:	0.67
AlogP:	1.28	Num_rotatable_bonds:	9
MolWt:	370.45	Num_heavy_atoms:	26
TPSA:	135.1	NumAromaticRings:	0