HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3J2

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1
  • IUPAC name: 
    (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-2,5-dihydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione
  • InChi: 
    InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
  • InChiKey: 
    DGNOPGIIPQKNHD-RSKPZANQSA-N
  • SMARTS: 
    [#6]-[#6](-[#6])-[#6]1:[#6]2-[#6@@H](-[#8])-[#6@H]3-[#8]-[#6](=[#8])-[#6@@]4(-[#6])-[#6@@H](-[#8])-[#6@H]5-[#8]-[#6@H]-5-[#6@@](-[#6])(-[#6@@H]-3-4)-[#6]:2:[#6]:[#6](=[#8]):[#8]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

72505 CHEMBL487996

RNA-SM complexes

PDB code Deposition date Reference publication
4u52 July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u52 July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 362.14 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 0.76
TPSA 109.50
RB 1

Radar chart