methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
| Internal ID | 4692b015-9628-464a-8da4-e854b05a3b8f |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| SMILES (Canonical) | CC(C(C=CC1=CSC(=N1)C2CSC(=N2)C(=C)C)OC)C(=CC(=O)OC)OC |
| SMILES (Isomeric) | CC(C(/C=C/C1=CSC(=N1)C2CSC(=N2)C(=C)C)OC)/C(=C\C(=O)OC)/OC |
| InChI | InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+ |
| InChI Key | ANGKCYLBHBLXFP-ITDUAQOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26N2O4S2 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.13339966 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/e87a8530-8540-11ee-8b5c-87e36c8085b8.jpg "2D Structure of methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-prop-1-en-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.5439 | 54.39% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein inhibitior | + | 0.6119 | 61.19% |
| P-glycoprotein substrate | - | 0.5440 | 54.40% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 0.8077 | 80.77% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.5134 | 51.34% |
| CYP2C9 inhibition | + | 0.5573 | 55.73% |
| CYP2C19 inhibition | + | 0.6285 | 62.85% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | + | 0.6183 | 61.83% |
| CYP2C8 inhibition | + | 0.6385 | 63.85% |
| CYP inhibitory promiscuity | + | 0.7705 | 77.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7988 | 79.88% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.5517 | 55.17% |
| Estrogen receptor binding | + | 0.8139 | 81.39% |
| Androgen receptor binding | + | 0.5452 | 54.52% |
| Thyroid receptor binding | + | 0.7505 | 75.05% |
| Glucocorticoid receptor binding | + | 0.6743 | 67.43% |
| Aromatase binding | + | 0.7123 | 71.23% |
| PPAR gamma | + | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.7687 | 76.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8758 | 87.58% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.01% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.88% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.71% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.17% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
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.
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| There are no matching plants. |
| PubChem | 9866937 |
| LOTUS | LTS0275932 |
| wikiData | Q104915136 |