5-[[2-Imino-1-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2-methoxybenzene-1,3-diol
| Internal ID | dd4ddbb0-9a47-4532-99ea-95441cf80b4d |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-[[2-imino-1-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2-methoxybenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23N3O4/c1-22-15(8-14-9-17(24)19(27-3)18(25)10-14)12-23(20(22)21)11-13-4-6-16(26-2)7-5-13/h4-7,9-10,12,21,24-25H,8,11H2,1-3H3 |
| InChI Key | TWTABUNQCLSHNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H23N3O4 |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 369.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 89.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[[2-Imino-1-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2-methoxybenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5-2-imino-1-4-methoxyphenylmethyl-3-methylimidazol-4-ylmethyl-2-methoxybenzene-13-diol.jpg "2D Structure of 5-[[2-Imino-1-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2-methoxybenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7868 | 78.68% |
| Caco-2 | - | 0.5542 | 55.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4464 | 44.64% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9227 | 92.27% |
| P-glycoprotein inhibitior | - | 0.4672 | 46.72% |
| P-glycoprotein substrate | - | 0.7702 | 77.02% |
| CYP3A4 substrate | + | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.6003 | 60.03% |
| CYP2C9 inhibition | - | 0.7393 | 73.93% |
| CYP2C19 inhibition | - | 0.6243 | 62.43% |
| CYP2D6 inhibition | - | 0.5341 | 53.41% |
| CYP1A2 inhibition | - | 0.6968 | 69.68% |
| CYP2C8 inhibition | - | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | - | 0.5077 | 50.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7769 | 77.69% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8990 | 89.90% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8575 | 85.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8548 | 85.48% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | + | 0.7644 | 76.44% |
| Thyroid receptor binding | + | 0.8570 | 85.70% |
| Glucocorticoid receptor binding | + | 0.8056 | 80.56% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.7498 | 74.98% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8912 | 89.12% |
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 | 98.65% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.90% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.64% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.58% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.42% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.41% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.71% | 86.92% |
| CHEMBL240 | Q12809 | HERG | 88.70% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.59% | 99.17% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 84.66% | 95.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.86% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.63% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12971728 |
| LOTUS | LTS0015867 |
| wikiData | Q105266080 |