GD115734

Name:

7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-3-ylidene]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-octahydro-2H-1-benzopyran-3-yl

Formula:

C59H62O36

Smiles:

CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(Oc3cc(O)c4c(=O)c(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)c(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)C1O

Aglycone:

COC(=O)CC(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

CC(=O)OC1C(O)C(O)OC(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0134930

AD00022

Formula: C15H10O6

Smiles:

O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

HBA:	6	RingCount:	3
HBD:	4	FractionCSP3:	0.0
AlogP:	2.28	Num_rotatable_bonds:	1
MolWt:	286.24	Num_heavy_atoms:	21
TPSA:	111.13	NumAromaticRings:	3

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