2-Butenoic acid, 3-methyl-, phenylmethyl ester
| Internal ID | 8a4bf030-b438-4b9b-8eaa-513c911b6d0a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | benzyl 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OCC1=CC=CC=C1)C |
| SMILES (Isomeric) | CC(=CC(=O)OCC1=CC=CC=C1)C |
| InChI | InChI=1S/C12H14O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3 |
| InChI Key | WRUBNJSGJHOHJF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O2 |
| Molecular Weight | 190.24 g/mol |
| Exact Mass | 190.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.40 |
| 37526-89-9 |
| 2-Butenoic acid, 3-methyl-, phenylmethyl ester |
| Benzyl 3-methylcrotonate |
| Benzyl 3-methyl-2-butenoate |
| Benzyl 3,3-dimethylacrylate |
| EINECS 253-545-3 |
| 3-methyl-but-2-enoic acid benzyl ester |
| AI3-28735 |
| benzyl3-methylbut-2-enoate |
| 3H7Y5V4CY3 |
| 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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.40% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.40% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.92% | 94.62% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.00% | 90.65% |
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.
| Cupressus nootkatensis |
| Vernonia galamensis subsp. galamensis |
| PubChem | 162264 |
| LOTUS | LTS0080614 |
| wikiData | Q81994733 |