GD122088

Name:

2-(3,4-dihydroxycyclohexyl)-4-[2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-octahydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-8-{2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-8-ium-3-yl]ethenyl}-octahydro-2H-1-benzopyran-8-yl

Formula:

C66H58O26

Smiles:

COc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C3=C4[C](C=C(O)C=C4[OH+]2)OC(C=Cc2c(O)cc(O)c4c2OC(c2ccc(O)c(O)c2)C(O)C4c2c(O)cc(O)c4c2OC(c2ccc(O)c(O)c2)C(O)C4)=C3)cc(OC)c1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COc1cc(C2=C(O)C3=C4C(=CC(O)=CC4OC(C=Cc4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5c4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5)=C3)[OH+]2)cc(OC)c1O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0217441

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

AD49180

Formula: C51H43O19

Smiles:

COc1cc(C2=C(O)C3=C4C(=CC(O)=CC4OC(C=Cc4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5c4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5)=C3)[OH+]2)cc(OC)c1O

HBA:	19	RingCount:	10
HBD:	14	FractionCSP3:	0.18
AlogP:	6.68	Num_rotatable_bonds:	8
MolWt:	959.89	Num_heavy_atoms:	70
TPSA:	321.94	NumAromaticRings:	5