Lonijaposide I
PubChem CID: 56598336
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| Compound Synonyms | Lonijaposide I, CHEBI:69647, (2S,3R,4S)-3-ethenyl-4-((E)-2-(1-(2-hydroxyethyl)pyridin-1-ium-3-yl)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)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, CHEMBL1928047, Q27137988 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]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 | -0.1 |
| Molecular Formula | C23H29NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNYPZWBJPFEVFN-YLCGFITOSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -0.468 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.25 |
| Compound Name | Lonijaposide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.179 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 479.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4438766352941186 |
| Inchi | InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/b6-5+/t14-,15+,17-,18-,19+,20-,22+,23+/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)CCO |
| 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