GD125069

Name:

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

Formula:

C57H70O31

Smiles:

CC(=O)OCC1OC(OC2(COC(=O)C=Cc3ccc(O)cc3)OC(CO)C(O)C2OC(=O)c2ccccc2)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)C=Cc1ccc(OC2OC(C)C(O)C(O)C2O)cc1

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.O=C(O)C=Cc1ccc(O)cc1.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(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0211111

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