GD123972

Name:

5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-{[3,4,5-trihydroxy-6-({[3-(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}-7-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-yl

Formula:

C72H80O37

Smiles:

O=C(C=Cc1ccc(O)cc1)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)cc8)C(O)C(O)C7O)cc6)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.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

• CNP0067376

AD00020

Formula: C10H10O3

Smiles:

COC(=O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.58	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	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