This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Lonijaposide J

PubChem CID: 56599869

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Lonijaposide J, CHEBI:69648, methyl (2S,3R,4S)-3-ethenyl-4-((E)-2-(1-(2-hydroxyethyl)pyridin-1-ium-3-yl)ethenyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride, methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride, CHEMBL1928048, Q27137989
Topological Polar Surface Area 159.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride
Prediction Hob 0.0
Molecular Formula C24H32ClNO10
Prediction Swissadme 0.0
Inchi Key NXVSHRKSOYHAHU-GVTJHXRVSA-M
Fcsp3 0.5
Logs -1.289
Rotatable Bond Count 10.0
Logd 0.102
Compound Name Lonijaposide J
Prediction Hob Swissadme 0.0
Exact Mass 529.171
Formal Charge 0.0
Monoisotopic Mass 529.171
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 530.0
Covalent Unit Count 2.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -2.815947333333335
Inchi InChI=1S/C24H32NO10.ClH/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24, /h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3, 1H/q+1, /p-1/b7-6+, /t15-,16+,18-,19-,20+,21-,23+,24+, /m1./s1
Smiles COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C=C/C2=C[N+](=CC=C2)CCO)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.[Cl-]
Nring 3.0
Defined Bond Stereocenter Count 1.0