HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1AG8

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO
  • IUPAC name: 
    methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate
  • InChi: 
    InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1
  • InChiKey: 
    GVKXFVCXBFGBCD-QKDMMWSPSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11787114 CHEMBL555196

RNA-SM complexes

PDB code Deposition date Reference publication
9avr March 4, 2024 Naineni Sai Kiran, Bhatt Garvit, Jiramongkolsiri Ekkanat, Robert Francis, Cencic Regina, Huang Sidong, Nagar Bhushan, Pelletier Jerry. . Protein–RNA interactions mediated by silvestrol—insight into a unique molecular clamp Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 654.23 g/mol
HBA 13
HBD 4
HBA + HBD
AlogP 1.57
TPSA 171.83
RB 10

Radar chart