GD120641

Name:

5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

Formula:

C76H106O39

Smiles:

COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)OCC3OC(OCC(Cc4ccc(O)c(OC)c4)C(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4O)Cc4ccc(O)c(OC)c4)C(O)C(O)C3O)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1O

Aglycone:

COC(=O)CC(C)(O)CC(=O)O.COC(=O)CC(C)(O)CC(=O)OC.COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O.COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0116064

AD01854

Formula: C7H12O5

Smiles:

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

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.71
AlogP:	-0.22	Num_rotatable_bonds:	4
MolWt:	176.17	Num_heavy_atoms:	12
TPSA:	83.83	NumAromaticRings:	0

AD11289

Formula: C20H26O6

Smiles:

COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O

HBA:	6	RingCount:	2
HBD:	4	FractionCSP3:	0.4
AlogP:	2.12	Num_rotatable_bonds:	9
MolWt:	362.42	Num_heavy_atoms:	26
TPSA:	99.38	NumAromaticRings:	2

AD15282

Formula: C8H14O5

Smiles:

COC(=O)CC(C)(O)CC(=O)OC

HBA:	5	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	-0.14	Num_rotatable_bonds:	4
MolWt:	190.19	Num_heavy_atoms:	13
TPSA:	72.83	NumAromaticRings:	0