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 |
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