Lonijaposide F
PubChem CID: 56599668
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| Compound Synonyms | Lonijaposide F, CHEBI:69644, 5-((E)-2-((2S,3R,4S)-5-carboxy-3-ethenyl-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)-5-carboxy-3-ethenyl-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, CHEMBL1928044, Q27137985 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-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 | 0.5 |
| Molecular Formula | C24H29NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKLONPANWKAOPP-DFEUVTCYSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -1.431 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.798 |
| Compound Name | Lonijaposide F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.174 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 507.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.975683733333334 |
| Inchi | InChI=1S/C24H29NO11/c1-3-14-15(6-5-12-7-13(21(30)31)9-25(4-2)8-12)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3,5-9,11,14-15,17-20,23-24,26-29H,1,4,10H2,2H3,(H-,30,31,32,33)/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 |
| Smiles | CC[N+]1=CC(=CC(=C1)C(=O)[O-])/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)O)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;npass_chem_all