GD136092

Name:

methyl 4-[2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-2-oxoethyl]-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Formula:

C52H68O30

Smiles:

CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O

Aglycone:

CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1

Sugarmoiety:

CC1OC(OC2C(O)C(O)OC(COC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0216546

AD00127

Formula: C9H8O4

Smiles:

O=C(O)C=Cc1ccc(O)c(O)c1

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	1.2	Num_rotatable_bonds:	2
MolWt:	180.16	Num_heavy_atoms:	13
TPSA:	77.76	NumAromaticRings:	1

AD00128

Formula: C8H10O3

Smiles:

OCCc1ccc(O)c(O)c1

HBA:	3	RingCount:	1
HBD:	3	FractionCSP3:	0.25
AlogP:	0.63	Num_rotatable_bonds:	2
MolWt:	154.16	Num_heavy_atoms:	11
TPSA:	60.69	NumAromaticRings:	1

AD03515

Formula: C11H14O6

Smiles:

CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O

HBA:	6	RingCount:	1
HBD:	2	FractionCSP3:	0.45
AlogP:	0.43	Num_rotatable_bonds:	3
MolWt:	242.23	Num_heavy_atoms:	17
TPSA:	93.06	NumAromaticRings:	0