GD157525

Name:

3,4-dihydroxy-1-{3-oxo-3-[(3,4,5-trihydroxy-6-{[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)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-7-ylidene]oxy}oxan-2-yl)methoxy]prop-1-en-1-yl}cyclohexyl

Formula:

C72H80O40

Smiles:

O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(c4ccc(O)c(OC5OC(COC(=O)C=Cc6ccc(OC7OC(COC(=O)C=Cc8ccc(OC9OC(CO)C(O)C(O)C9O)c(O)c8)C(O)C(O)C7O)c(O)c6)C(O)C(O)C5O)c4)[OH+]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.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.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0149350

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

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