GD139514

Name:

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

Formula:

C60H66O36

Smiles:

O=C(O)CC(=O)OCC1OC(OC2=CC(O)=C[C]3[OH+]C(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(OC6OC(COC(=O)C=Cc7ccc(OC8OC(CO)C(O)C(O)C8O)c(O)c7)C(O)C(O)C6O)c(O)c5)C(O)C(O)C4O)C=C32)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0123427

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

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD44919

Formula: C15H13O7

Smiles:

OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1

HBA:	7	RingCount:	3
HBD:	7	FractionCSP3:	0.07
AlogP:	1.76	Num_rotatable_bonds:	1
MolWt:	305.26	Num_heavy_atoms:	22
TPSA:	134.18	NumAromaticRings:	1