GD133911

Name:

3-oxo-3-({3,4,5-trihydroxy-6-[(7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl)oxy]oxan-2-yl}methoxy)propanoic acid

Formula:

C60H66O36

Smiles:

O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(COC(=O)C=Cc4ccc(OC5OC(COC(=O)C=Cc6ccc(O)c(OC7OC(CO)C(O)C(O)C7O)c6)C(O)C(O)C5O)c(O)c4)C(O)C(O)C2O)C(c2cc(O)c(O)c(O)c2)O3)C(O)C(O)C1O

Aglycone:

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

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

• CNP0203890

AD03431

Formula: C10H10O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.28	Num_rotatable_bonds:	2
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	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