GD145458

Name:

{3,4,5-trihydroxy-6-[(3-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-2-methyl-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-4-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Formula:

C57H62O28

Smiles:

CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)C4OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(OC2OC(O)C(O)C(O)C2O)C1O

Other Identifiers

• CNP0117454

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

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