GD125601

Name:

5-(6-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-(3,4-dihydroxycyclohexyl)-11-hydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-8-ium-3-yl)-1,2-dihydroxycyclohexyl

Formula:

C50H52O25

Smiles:

COc1cc(C=CC(=O)OCC2OC(OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+]c5cc(O)cc6c5C4=C[C](c4ccc(O)c(O)c4)O6)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(OC)c1.OC1=C(c2ccc(O)c(O)c2)[OH+]c2cc(O)cc3c2C1=CC(c1ccc(O)c(O)c1)O3

Sugarmoiety:

OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0192914

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

AD50801

Formula: C23H17O8

Smiles:

OC1=C(c2ccc(O)c(O)c2)[OH+]c2cc(O)cc3c2C1=CC(c1ccc(O)c(O)c1)O3

HBA:	8	RingCount:	5
HBD:	7	FractionCSP3:	0.04
AlogP:	3.91	Num_rotatable_bonds:	2
MolWt:	421.38	Num_heavy_atoms:	31
TPSA:	143.41	NumAromaticRings:	3