Jasminoside R
PubChem CID: 71552546
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | jasminoside R, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate, CHEMBL2316920 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C22H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFAZJMJJLQUOPK-NQAKZDGPSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -1.728 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.173 |
| Compound Name | Jasminoside R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3166124000000008 |
| Inchi | InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1 |
| Smiles | CC1=C(C(CC=C1)(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all