[(1R,2S,5R,6S)-5-acetyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
| Internal ID | 45f2626f-04aa-4a59-b6d9-264463fa143d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,2S,5R,6S)-5-acetyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O7/c1-10(17)23-12-7-8-13(18)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3/t12-,13+,14+,16-/m1/s1 |
| InChI Key | ADEXVVHMWRYPCI-ORIJERBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5R,6S)-5-acetyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s5r6s-5-acetyloxy-126-trihydroxycyclohex-3-en-1-ylmethyl-benzoate.jpg "2D Structure of [(1R,2S,5R,6S)-5-acetyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.06% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.98% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.83% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.89% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 636536 |
| LOTUS | LTS0009836 |
| wikiData | Q105092441 |