Jasminoside S
PubChem CID: 71552547
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| Compound Synonyms | jasminoside S, ((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-trimethylcyclohexene-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-trimethylcyclohexene-1-carboxylate, CHEMBL2316921 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| 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-trimethylcyclohexene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C22H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URTXXFGOVQACIC-NQAKZDGPSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -2.186 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.111 |
| Compound Name | Jasminoside S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5181116000000014 |
| Inchi | InChI=1S/C22H36O12/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/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1 |
| Smiles | CC1=C(C(CCC1)(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