GD147508

Name:

Polygalajaponicose I

Formula:

C75H90O40

Smiles:

COc1cc(C=CC(=O)OCC2OC(OC3C(OC4(COC(=O)C=Cc5ccc(O)cc5)OC(CO)C(O)C4OC(=O)c4ccccc4)OC(CO)C(OC(=O)C=Cc4ccc(OC5OC(C)C(O)C(O)C5O)cc4)C3OC3OC(CO)C(OC(C)=O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.O=C(O)C=Cc1ccc(O)cc1.O=C(O)c1ccccc1

Sugarmoiety:

CC(=O)OCC1OC(OC2OC(CO)OC(OC3C(O)C(CO)OC(OC4(O)OC(CO)C(O)C4O)C3OC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0318525

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD00020

Formula: C10H10O3

Smiles:

COC(=O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.58	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD00021

Formula: C9H8O3

Smiles:

O=C(O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.49	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD00132

Formula: C11H12O4

Smiles:

COC(=O)C=Cc1ccc(O)c(OC)c1

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.59	Num_rotatable_bonds:	3
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1