GD143301

Name:

3-{[4,5-dihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-yl

Formula:

C48H58O28

Smiles:

O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0339909

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

AD45378

Formula: C15H13O5

Smiles:

OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1

HBA:	5	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	1.99	Num_rotatable_bonds:	0
MolWt:	273.26	Num_heavy_atoms:	20
TPSA:	93.72	NumAromaticRings:	1