GD019782

Name:

PALYTOXIN

Formula:

C129H223O53N3

Smiles:

C=C(C=CC[C@H](O)[C@H](O)[C@H](O)CC=CC=C[C@H](O)C[C@@H]1O[C@H](C[C@H](O)[C@H](O)C[C@@H]2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)C=C[C@H](C)[C@H](O)C[C@]3(O)O[C@H](C[C@H](O)CCCCCCC[C@@]45C[C@H](C)C[C@](C)(O4)[C@H](C[C@H](C)CCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]4O[C@H](C[C@H](O)[C@H](O)C(C)=C[C@H](O)C[C@H](C)[C@H](O)C(=O)NC=CC(=O)NCCCO)[C@H](O)[C@H](O)[C@H]4O)O5)[C@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@H](O)[C@H](O)[C@H](C)C[C@@H]1O[C@H](C=C[C@H](O)CC[C@@H]2C[C@@H]3C[C@H](O2)[C@H](CC[C@@H]2O[C@H](CN)C[C@H]2O)O3)[C@H](O)[C@H](O)[C@H]1O

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)CCC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2.CC(=CC(O)CC(C)C(O)C(=O)NC=CC(=O)NCCCO)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

• CHEMBL1908337

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

AD13763

Formula: C18H31O5N

Smiles:

C=CC(O)CCC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2

HBA:	6	RingCount:	3
HBD:	4	FractionCSP3:	0.89
AlogP:	0.89	Num_rotatable_bonds:	8
MolWt:	341.45	Num_heavy_atoms:	24
TPSA:	94.17	NumAromaticRings:	0

AD13764

Formula: C18H32O7N2

Smiles:

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

HBA:	9	RingCount:	0
HBD:	7	FractionCSP3:	0.67
AlogP:	-1.45	Num_rotatable_bonds:	12
MolWt:	388.46	Num_heavy_atoms:	27
TPSA:	159.35	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