GD122229

Name:

None

Formula:

C90H99O48

Smiles:

O=C1C=CC(=CC=C(O)OCC2OC(Oc3ccc(C=CC(=O)OCC4OC(Oc5cc(C6Oc7cc(O)cc(O)c7C=C6OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)cc(OC6OC(COC(=O)C=Cc7ccc(OC8OC(COC(=O)C=Cc9ccc(OC%10OC(C[OH2+])C(O)C(O)C%10O)cc9)C(O)C(O)C8O)cc7)C(O)C(O)C6O)c5O)C(O)C(O)C4O)cc3)C(O)C(O)C2O)C=C1

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)O.COC(O)=CC=C1C=CC(=O)C=C1.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1

Sugarmoiety:

OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0444776

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

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD45104

Formula: C15H12O7

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1

HBA:	7	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.25	Num_rotatable_bonds:	1
MolWt:	304.25	Num_heavy_atoms:	22
TPSA:	130.61	NumAromaticRings:	2

AD49236

Formula: C10H10O3

Smiles:

COC(O)=CC=C1C=CC(=O)C=C1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.65	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	0