4-Methoxybenzyl isothiocyanate
| Internal ID | 19d0aebf-9ae7-481d-a564-6a8339a1e49d |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-(isothiocyanatomethyl)-4-methoxybenzene |
| SMILES (Canonical) | COC1=CC=C(C=C1)CN=C=S |
| SMILES (Isomeric) | COC1=CC=C(C=C1)CN=C=S |
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChI Key | IMFQYAJJXFXVMM-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.24 g/mol |
| Exact Mass | 179.04048508 g/mol |
| Topological Polar Surface Area (TPSA) | 53.70 Ų |
| XlogP | 3.30 |
| 3694-57-3 |
| 1-(Isothiocyanatomethyl)-4-methoxybenzene |
| 4-methoxybenzylisothiocyanate |
| Benzene, 1-(isothiocyanatomethyl)-4-methoxy- |
| MFCD00041117 |
| p-methoxybenzyl isothiocyanate |
| 2PA7V3TJK2 |
| CHEMBL81201 |
| 1-(isothiocyanatomethyl)-4-methoxy-benzene |
| 1-Isothiocyanatomethyl-4-methoxy-benzene |
| 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 |
|---|---|---|---|---|---|
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor |
700 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.72% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.61% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.83% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.87% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.51% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.24% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.84% | 96.74% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.81% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
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.
| Pentadiplandra brazzeana |
| Tropaeolum tuberosum |
| PubChem | 123197 |
| LOTUS | LTS0271700 |
| wikiData | Q83062796 |