GD121070

Name:

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

Formula:

C48H52O30

Smiles:

O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)OC(C(=O)O)C(OC(=O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O)C(=O)O

Aglycone:

COC(=O)CC=O.O=CC=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1

Sugarmoiety:

O=C(O)OC(OO)C(=O)O.OCC1OC(O)C(O)C(O)C1O.OOCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0024574

AD03296

Formula: C9H8O3

Smiles:

O=CC=Cc1ccc(O)c(O)c1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.31	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD45378

Formula: C15H13O5

Smiles:

OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1

HBA:	5	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	1.99	Num_rotatable_bonds:	0
MolWt:	273.26	Num_heavy_atoms:	20
TPSA:	93.72	NumAromaticRings:	1

AD47573

Formula: C4H6O3

Smiles:

COC(=O)CC=O

HBA:	3	RingCount:	0
HBD:	0	FractionCSP3:	0.5
AlogP:	-0.25	Num_rotatable_bonds:	2
MolWt:	102.09	Num_heavy_atoms:	7
TPSA:	43.37	NumAromaticRings:	0