Jasminoside T
PubChem CID: 71552548
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| Compound Synonyms | jasminoside T, (4R)-4-(((2R,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one, CHEMBL2316922 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C21H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOMOJMFQSLZWRN-SDIOBWGASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.063 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.935 |
| Compound Name | Jasminoside T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.594850400000001 |
| Inchi | InChI=1S/C21H34O11/c1-10-4-11(23)5-20(2,3)12(10)6-29-18-16(26)15(25)14(24)13(32-18)7-30-19-17(27)21(28,8-22)9-31-19/h4,12-19,22,24-28H,5-9H2,1-3H3/t12-,13+,14+,15-,16+,17-,18+,19+,21+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C |
| 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