m-Methoxybenzylisothiocyanate
| Internal ID | 32b563e7-781d-4a88-a41a-86644321d400 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-(isothiocyanatomethyl)-3-methoxybenzene |
| SMILES (Canonical) | COC1=CC=CC(=C1)CN=C=S |
| SMILES (Isomeric) | COC1=CC=CC(=C1)CN=C=S |
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChI Key | SSSDJJXWAVRNCM-UHFFFAOYSA-N |
| Popularity | 15 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 | 3.40 |
| 75272-77-4 |
| m-Methoxybenzylisothiocyanate |
| 1-(isothiocyanatomethyl)-3-methoxybenzene |
| Limnanthin |
| UNII-J711Q1ZGCA |
| J711Q1ZGCA |
| Benzene,1-(isothiocyanatomethyl)-3-methoxy- |
| Benzene, 1-(isothiocyanatomethyl)-3-methoxy- |
| Isothiocyanic acid, m-methoxybenzyl ester |
| DTXSID70226235 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.27% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.89% | 95.93% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 88.71% | 95.55% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.35% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.23% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 84.68% | 95.39% |
| CHEMBL240 | Q12809 | HERG | 83.87% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.19% | 93.31% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.85% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.35% | 92.51% |
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.
| Lepidium meyenii |
| Vernonia angustifolia |
| PubChem | 126512 |
| LOTUS | LTS0200138 |
| wikiData | Q105169876 |