5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1R,2S,3R,4S)-
| Internal ID | b6c07a55-24b2-4c5c-9539-fe64458de313 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,2R,5S,6R)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H](C=C[C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O |
| InChI | InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m0/s1 |
| InChI Key | AWCUZBLYCWUTRL-OOSNJVJTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.50 |
| 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1R,2S,3R,4S)- |
| 113532-12-0 |
![2D Structure of 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1R,2S,3R,4S)-](https://plantaedb.com/storage/docs/compounds/2023/11/5-cyclohexene-1234-tetrol-2-benzoyloxymethyl-4-benzoate-1r2s3r4s-.jpg "2D Structure of 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1R,2S,3R,4S)-")
| 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 | 96.83% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.27% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.51% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.49% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.05% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.94% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.58% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.23% | 98.75% |
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.
To see more specific details click the taxa you are interested in.
| Boesenbergia rotunda |
| Kaempferia angustifolia |
| PubChem | 14283261 |
| LOTUS | LTS0166161 |
| wikiData | Q104919957 |