3,5-Dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
| Internal ID | d82b65a7-2786-401f-9aae-53afa9350b02 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 3,5-dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33N3O4S2/c1-14(2)23-20(32-23)9-7-15(3)24-28-18(13-34-24)25-27-17(12-33-25)8-10-19(30-5)16(4)21(31-6)11-22(26)29/h7-16,19-20,23H,1-6H3,(H2,26,29) |
| InChI Key | KCUOZRWMBFXFGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33N3O4S2 |
| Molecular Weight | 503.70 g/mol |
| Exact Mass | 503.19124889 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3,5-Dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/7dd8f1b0-84ab-11ee-9e3e-fbbaaed00143.jpg "2D Structure of 3,5-Dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | - | 0.7268 | 72.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.8836 | 88.36% |
| P-glycoprotein inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6133 | 61.33% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.6234 | 62.34% |
| CYP2C19 inhibition | - | 0.5145 | 51.45% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | + | 0.6315 | 63.15% |
| CYP2C8 inhibition | + | 0.6678 | 66.78% |
| CYP inhibitory promiscuity | + | 0.6273 | 62.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4864 | 48.64% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6752 | 67.52% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.5161 | 51.61% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.6123 | 61.23% |
| Thyroid receptor binding | + | 0.7250 | 72.50% |
| Glucocorticoid receptor binding | + | 0.7797 | 77.97% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.7566 | 75.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7911 | 79.11% |
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 | 96.73% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.77% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.64% | 85.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.51% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.39% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.70% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.76% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.72% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.65% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.21% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
| CHEMBL1900 | P15121 | Aldose reductase | 80.84% | 92.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.23% | 93.56% |
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 | 162926102 |
| LOTUS | LTS0233207 |
| wikiData | Q104170162 |