Lonijaposide E
PubChem CID: 56599666
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| Compound Synonyms | Lonijaposide E, CHEBI:69643, 5-((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)-1-ethylpyridin-1-ium-3-carboxylate, 5-[(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]-1-ethylpyridin-1-ium-3-carboxylate, CHEMBL1928043, Q27137984 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(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]-1-ethylpyridin-1-ium-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H31NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGCICTMJHHIGBT-LSWTWQANSA-N |
| Fcsp3 | 0.48 |
| Logs | -1.168 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.706 |
| Compound Name | Lonijaposide E |
| 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 | -3.302017800000001 |
| Inchi | InChI=1S/C25H31NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-10,12,15-16,18-21,24-25,27-30H,1,5,11H2,2-3H3/b7-6+/t15-,16+,18-,19-,20+,21-,24+,25+/m1/s1 |
| Smiles | CC[N+]1=CC(=CC(=C1)C(=O)[O-])/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C |
| 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