GD149504

Name:

5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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-4-yl

Formula:

C61H72O34

Smiles:

COc1cc(C=CC(=O)OCC2OC(OCC3OC(OC4=C(c5ccc(O)c(OC6OC(CO)C(O)C(O)C6O)c5)[OH+]C5=CC(OC6OC(COC(=O)C=Cc7cc(OC)c(O)c(OC)c7)C(O)C(O)C6O)=C[C](O)C5=C4)C(O)C(O)C3O)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(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0064832

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