GD142292

Name:

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

Formula:

C67H82O39

Smiles:

COc1cc(C=CC(=O)OCC2OC(OC3=C[C](O)C4=CC(OC5OC(COC6OC(COC(=O)C=Cc7cc(OC)c(O)c(OC)c7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)=C(c5ccc(O)c(OC6OC(CO)C(O)C(O)C6O)c5)[OH+]C4=C3)C(O)C(O)C2O)cc(OC)c1O

Aglycone:

COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0065398

AD03982

Formula: C12H14O5

Smiles:

COC(=O)C=Cc1cc(OC)c(O)c(OC)c1

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.25
AlogP:	1.6	Num_rotatable_bonds:	4
MolWt:	238.24	Num_heavy_atoms:	17
TPSA:	64.99	NumAromaticRings:	1

AD45227

Formula: C15H13O6

Smiles:

OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

HBA:	6	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.06	Num_rotatable_bonds:	1
MolWt:	289.26	Num_heavy_atoms:	21
TPSA:	113.95	NumAromaticRings:	1