GD125893

Name:

2-({12-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoic acid

Formula:

C53H40O35

Smiles:

O=C(OC1COC(=O)c2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3C1(O)OCC(O)C(O)C1O)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(OC1COC(=O)c2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0216959

AD50916

Formula: C48H32O30

Smiles:

O=C(OC1COC(=O)c2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3)c1cc(O)c(O)c(O)c1

HBA:	30	RingCount:	10
HBD:	18	FractionCSP3:	0.12
AlogP:	2.75	Num_rotatable_bonds:	6
MolWt:	1088.75	Num_heavy_atoms:	78
TPSA:	521.94	NumAromaticRings:	6