Methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
| Internal ID | 5f6f1f2a-27e7-4dde-a227-70fecd42dd56 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| SMILES (Canonical) | CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)OC)OC)O |
| SMILES (Isomeric) | CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)OC)OC)O |
| InChI | InChI=1S/C19H24N2O4S2/c1-11(2)18-21-14(10-27-18)19-20-13(9-26-19)6-7-15(22)12(3)16(24-4)8-17(23)25-5/h6-12,15,22H,1-5H3 |
| InChI Key | BHOYNBJAHBSDKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O4S2 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.11774960 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f250730-8436-11ee-90bb-2befa1c6b63f.jpg "2D Structure of Methyl 5-hydroxy-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6907 | 69.07% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6793 | 67.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7910 | 79.10% |
| P-glycoprotein inhibitior | - | 0.5558 | 55.58% |
| P-glycoprotein substrate | - | 0.6865 | 68.65% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8982 | 89.82% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.5137 | 51.37% |
| CYP2C19 inhibition | + | 0.5849 | 58.49% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | + | 0.5596 | 55.96% |
| CYP2C8 inhibition | + | 0.4479 | 44.79% |
| CYP inhibitory promiscuity | + | 0.5853 | 58.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5127 | 51.27% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6654 | 66.54% |
| Acute Oral Toxicity (c) | III | 0.5166 | 51.66% |
| Estrogen receptor binding | + | 0.7196 | 71.96% |
| Androgen receptor binding | + | 0.6081 | 60.81% |
| Thyroid receptor binding | + | 0.7213 | 72.13% |
| Glucocorticoid receptor binding | + | 0.5711 | 57.11% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | - | 0.5355 | 53.55% |
| Honey bee toxicity | - | 0.8438 | 84.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8925 | 89.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.33% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.46% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.59% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.53% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.09% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.85% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.76% | 98.75% |
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 | 85095744 |
| LOTUS | LTS0239367 |
| wikiData | Q103816747 |