GD119082

Name:

3-[(6-{[2-(3-{[6-({[3-(4-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-hydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Formula:

C71H76O38

Smiles:

COc1cc(C=CC(=O)OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(OC5OC(COC(=O)C=Cc6ccc(OC7OC(COC(=O)C=Cc8ccc(O)c(O)c8)C(O)C(O)C7O)c(OC)c6)C(O)C(O)C5O)c3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C4)C(O)C(O)C2O)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)CC(=O)O.OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1

Sugarmoiety:

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

• CNP0275012

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

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

AD17890

Formula: C15H12O6

Smiles:

OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	2.37	Num_rotatable_bonds:	1
MolWt:	288.26	Num_heavy_atoms:	21
TPSA:	110.38	NumAromaticRings:	2