Lonijaposide K
PubChem CID: 56599871
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lonijaposide K, CHEBI:69649, (2S,3R,4S)-4-((E)-2-(1-(carboxymethyl)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-(carboxymethyl)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, CHEMBL1928049, Q27137990 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| 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-(carboxymethyl)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 | 0.3 |
| Molecular Formula | C23H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSOLHSZWRMTETL-ZHXJFFNMSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -0.959 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.2 |
| Compound Name | Lonijaposide K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.158 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 493.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8103401428571435 |
| Inchi | InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/b6-5+/t13-,14+,16-,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)CC(=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