6-[[2-Amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2,3-dimethoxyphenol
| Internal ID | 4eb13187-e09b-4987-9139-24a1a209fc1c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 6-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2,3-dimethoxyphenol |
| SMILES (Canonical) | CN1C(=C(N=C1N)CC2=CC=C(C=C2)OC)CC3=C(C(=C(C=C3)OC)OC)O |
| SMILES (Isomeric) | CN1C(=C(N=C1N)CC2=CC=C(C=C2)OC)CC3=C(C(=C(C=C3)OC)OC)O |
| InChI | InChI=1S/C21H25N3O4/c1-24-17(12-14-7-10-18(27-3)20(28-4)19(14)25)16(23-21(24)22)11-13-5-8-15(26-2)9-6-13/h5-10,25H,11-12H2,1-4H3,(H2,22,23) |
| InChI Key | OTMBMZXGDGYWOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25N3O4 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-[[2-Amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2,3-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-amino-5-4-methoxyphenylmethyl-3-methylimidazol-4-ylmethyl-23-dimethoxyphenol.jpg "2D Structure of 6-[[2-Amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2,3-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | + | 0.5127 | 51.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein inhibitior | + | 0.7146 | 71.46% |
| P-glycoprotein substrate | + | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 0.7477 | 74.77% |
| CYP2D6 substrate | - | 0.8309 | 83.09% |
| CYP3A4 inhibition | - | 0.5477 | 54.77% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.6561 | 65.61% |
| CYP2D6 inhibition | - | 0.6150 | 61.50% |
| CYP1A2 inhibition | - | 0.7118 | 71.18% |
| CYP2C8 inhibition | + | 0.6214 | 62.14% |
| CYP inhibitory promiscuity | - | 0.5428 | 54.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Danger | 0.3872 | 38.72% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7181 | 71.81% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8292 | 82.92% |
| Acute Oral Toxicity (c) | III | 0.6373 | 63.73% |
| Estrogen receptor binding | + | 0.9517 | 95.17% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.8760 | 87.60% |
| Glucocorticoid receptor binding | + | 0.8094 | 80.94% |
| Aromatase binding | + | 0.7001 | 70.01% |
| PPAR gamma | + | 0.8503 | 85.03% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8929 | 89.29% |
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 | 98.84% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.92% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 96.09% | 95.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.77% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.50% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.89% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.00% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.35% | 95.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.32% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 85.75% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.01% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.51% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.73% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.87% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.66% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.21% | 87.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10738736 |
| LOTUS | LTS0099068 |
| wikiData | Q105199690 |