5-[[2-Imino-5-[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-4-yl]methyl]-2-methoxyphenol
| Internal ID | 464a559a-3fec-45a4-b381-8bcf0f43a114 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-[[2-imino-5-[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-4-yl]methyl]-2-methoxyphenol |
| SMILES (Canonical) | CN1C(=C(N(C1=N)C)CC2=CC(=C(C=C2)OC)O)CC3=CC=C(C=C3)OC |
| SMILES (Isomeric) | CN1C(=C(N(C1=N)C)CC2=CC(=C(C=C2)OC)O)CC3=CC=C(C=C3)OC |
| InChI | InChI=1S/C21H25N3O3/c1-23-17(11-14-5-8-16(26-3)9-6-14)18(24(2)21(23)22)12-15-7-10-20(27-4)19(25)13-15/h5-10,13,22,25H,11-12H2,1-4H3 |
| InChI Key | BHDJFTZFEZMCON-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25N3O3 |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.18959167 g/mol |
| Topological Polar Surface Area (TPSA) | 69.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[[2-Imino-5-[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-4-yl]methyl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/5-2-imino-5-4-methoxyphenylmethyl-13-dimethylimidazol-4-ylmethyl-2-methoxyphenol.jpg "2D Structure of 5-[[2-Imino-5-[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-4-yl]methyl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9056 | 90.56% |
| Caco-2 | + | 0.6792 | 67.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4436 | 44.36% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8676 | 86.76% |
| P-glycoprotein inhibitior | + | 0.6175 | 61.75% |
| P-glycoprotein substrate | - | 0.7289 | 72.89% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | + | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.6739 | 67.39% |
| CYP2C19 inhibition | - | 0.5128 | 51.28% |
| CYP2D6 inhibition | - | 0.5154 | 51.54% |
| CYP1A2 inhibition | - | 0.5143 | 51.43% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | + | 0.7924 | 79.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8508 | 85.08% |
| Carcinogenicity (trinary) | Non-required | 0.4480 | 44.80% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8011 | 80.11% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7774 | 77.74% |
| Acute Oral Toxicity (c) | III | 0.6544 | 65.44% |
| Estrogen receptor binding | + | 0.8927 | 89.27% |
| Androgen receptor binding | + | 0.6438 | 64.38% |
| Thyroid receptor binding | + | 0.7965 | 79.65% |
| Glucocorticoid receptor binding | + | 0.7223 | 72.23% |
| Aromatase binding | + | 0.7038 | 70.38% |
| PPAR gamma | + | 0.7765 | 77.65% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 | 98.67% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.14% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.84% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.60% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.05% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.39% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.40% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.22% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.43% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.55% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.78% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.93% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.49% | 93.65% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11233956 |
| LOTUS | LTS0034933 |
| wikiData | Q104935897 |