GD127336

Name:

1,2,6-trihydroxy-4-(7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl)cyclohexyl

Formula:

C57H64O33

Smiles:

O=C(C=Cc1ccc(OC2OC(COC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3)C(O)C(O)C2O)c(O)c1)OCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)[OH+][C]3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0025245

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

AD44919

Formula: C15H13O7

Smiles:

OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1

HBA:	7	RingCount:	3
HBD:	7	FractionCSP3:	0.07
AlogP:	1.76	Num_rotatable_bonds:	1
MolWt:	305.26	Num_heavy_atoms:	22
TPSA:	134.18	NumAromaticRings:	1