Lonijaposide L
PubChem CID: 56599872
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| Compound Synonyms | Lonijaposide L, CHEBI:69650, (2S,3R,4S)-4-((E)-2-(1-(2-carboxyethyl)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-(2-carboxyethyl)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, CHEMBL1928050, Q27137992 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| 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-(2-carboxyethyl)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 | 0.1 |
| Molecular Formula | C24H29NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONSYQRQUUDJRLS-IRTUFKDUSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -0.752 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.184 |
| Compound Name | Lonijaposide L |
| 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 | -2.657683733333334 |
| Inchi | InChI=1S/C24H29NO11/c1-2-14-15(6-5-13-4-3-8-25(10-13)9-7-18(27)28)16(22(32)33)12-34-23(14)36-24-21(31)20(30)19(29)17(11-26)35-24/h2-6,8,10,12,14-15,17,19-21,23-24,26,29-31H,1,7,9,11H2,(H-,27,28,32,33)/b6-5+/t14-,15+,17-,19-,20+,21-,23+,24+/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)CCC(=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