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Lonijaposide M

PubChem CID: 56599874

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Compound Synonyms Lonijaposide M, CHEBI:69651, (2S,3R,4S)-4-((E)-2-(1-(3-carboxypropyl)pyridin-1-ium-3-yl)ethenyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, CHEMBL1928051, Q27137993
Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 856.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C25H31NO11
Prediction Swissadme 0.0
Inchi Key UEEFSWPSRLSUQJ-NOMYRAODSA-N
Fcsp3 0.48
Logs -0.822
Rotatable Bond Count 10.0
Logd -1.173
Compound Name Lonijaposide M
Prediction Hob Swissadme 0.0
Exact Mass 521.19
Formal Charge 0.0
Monoisotopic Mass 521.19
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 521.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -2.902117800000001
Inchi InChI=1S/C25H31NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-9,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,10,12H2,(H-,28,29,33,34)/b8-7+/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1
Smiles C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)[O-])/C=C/C3=C[N+](=CC=C3)CCCC(=O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0