GD141733

Name:

1-[3-({3-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-({[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-7-hydroxy-5-[(3,4,5-trihydroxy-6-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-2-yl)oxy]-decahydro-1-benzopyran-1-ium-2-yl]-3,4-dihydroxycyclohexyl

Formula:

C62H70O34

Smiles:

COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C[C]3[OH+]C(c4ccc(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C(O)C4OC4OCC(O)C(O)C4OC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C=C32)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)OC.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0055090

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

AD03983

Formula: C11H12O5

Smiles:

COc1cc(C=CC(=O)O)cc(OC)c1O

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.18
AlogP:	1.51	Num_rotatable_bonds:	4
MolWt:	224.21	Num_heavy_atoms:	16
TPSA:	75.99	NumAromaticRings:	1

AD21942

Formula: C5H8O4

Smiles:

COC(=O)CC(=O)OC

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	0.6
AlogP:	-0.28	Num_rotatable_bonds:	2
MolWt:	132.12	Num_heavy_atoms:	9
TPSA:	52.6	NumAromaticRings:	0

AD44986

Formula: C15H13O6

Smiles:

OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=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