GD147554

Name:

2-({6-[(acetyloxy)methyl]-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-[(3-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-2-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoate

Formula:

C61H76O34

Smiles:

COc1cc(C=CC(=O)OCC2(OC3OC(COC(C)=O)C(OC(=O)C=Cc4ccc(OC5OC(C)C(O)C(O)C5O)c(OC)c4)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2OC(=O)c2ccccc2)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(OC)c1.COC(C)=O.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0231777

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

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

AD00175

Formula: C10H10O4

Smiles:

COc1cc(C=CC(=O)O)ccc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.5	Num_rotatable_bonds:	3
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1