Lonijaposide N
PubChem CID: 56600069
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| Compound Synonyms | Lonijaposide N, CHEBI:69652, 4-(3-((E)-2-((2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-4-yl)ethenyl)pyridin-1-ium-1-yl)butanoate, 4-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]butanoate, CHEMBL1928052, Q27137994 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C26H33NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJIVLFIKRZQZOE-URGZVSNXSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.857 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.854 |
| Compound Name | Lonijaposide N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.205 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 535.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.455427305263161 |
| Inchi | InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/b9-8+/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C=C/C2=C[N+](=CC=C2)CCCC(=O)[O-])C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all