Methyl 3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
| Internal ID | 683213ad-0530-4632-99e9-4870055567db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Shikimic acids and derivatves |
| IUPAC Name | methyl 3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate |
| SMILES (Canonical) | COC1C(C(C(C=C1C(=O)OC)O)O)O |
| SMILES (Isomeric) | COC1C(C(C(C=C1C(=O)OC)O)O)O |
| InChI | InChI=1S/C9H14O6/c1-14-8-4(9(13)15-2)3-5(10)6(11)7(8)12/h3,5-8,10-12H,1-2H3 |
| InChI Key | VUQJXZNNVAWIKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O6 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.85% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72784926 |
| LOTUS | LTS0214154 |
| wikiData | Q105297372 |