GD119196

Name:

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

Formula:

C59H68O31

Smiles:

COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=Cc5c(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)cc(O)cc5[OH+]C4=C4C=C[C](O)C=C4)OC(COC(=O)C=Cc4ccc(O)c(OC)c4)C(O)C3O)C(O)C(O)C2O)ccc1O

Aglycone:

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

Sugarmoiety:

OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0264111

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

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