GD153523

Name:

1-(3-{[6-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-2-(4-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}cyclohexyl)-decahydro-1-benzopyran-1-ium-7-ylidene}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl)-3,4-dihydroxycyclohexyl

Formula:

C75H82O43

Smiles:

O=C(O)CC(=O)OCC1OC(OC2=C(c3ccc(O)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)c3)[OH+]C3=CC(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)=C[C](O)C3=C2)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.COC(=O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

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

• CNP0023313

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

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