Methyl benzoate
| Internal ID | 69baa56a-7f14-4b7b-a572-a86a1406a4bb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl benzoate |
| SMILES (Canonical) | COC(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | COC(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| Popularity | 2,897 references in papers |
| Molecular Formula | C8H8O2 |
| Molecular Weight | 136.15 g/mol |
| Exact Mass | 136.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.10 |
| 93-58-3 |
| Methylbenzoate |
| Benzoic acid, methyl ester |
| Clorius |
| benzoic acid methyl ester |
| Methyl benzenecarboxylate |
| Essence of niobe |
| Oxidate le |
| FEMA No. 2683 |
| Methyl benzoate (natural) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
12589.3 nM 12589.3 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.76% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.20% | 97.50% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 81.85% | 88.18% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.24% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.16% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.92% | 99.17% |
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.
| PubChem | 7150 |
| NPASS | NPC130398 |
| ChEMBL | CHEMBL16435 |
| LOTUS | LTS0225398 |
| wikiData | Q417328 |