GD121925

Name:

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

Formula:

C72H80O40

Smiles:

O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2ccc(C=CC(=O)OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+][C]5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C(OC4OC(COC(=O)C=Cc5ccc(O)c(OC6OC(CO)C(O)C(O)C6O)c5)C(O)C(O)C4O)C(O)C3O)cc2O)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

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

Other Identifiers

• CNP0044264

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

AD44986

Formula: C15H13O6

Smiles:

OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=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