Melithiazol D
| Internal ID | 76820582-f840-4ec3-8181-65f6b73e4333 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-propan-2-yl-4,5-dihydro-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)OC |
| SMILES (Isomeric) | CC(C)C1=NC(CS1)C2=NC(=CS2)/C=C/C(C(C)/C(=C\C(=O)OC)/OC)OC |
| InChI | InChI=1S/C20H28N2O4S2/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/h7-10,12-13,15-16H,11H2,1-6H3/b8-7+,17-9+ |
| InChI Key | MKHXEKLNLZKVLK-ITDUAQOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O4S2 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.14904973 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.5628 | 56.28% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6806 | 68.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7046 | 70.46% |
| P-glycoprotein inhibitior | + | 0.5771 | 57.71% |
| P-glycoprotein substrate | - | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | + | 0.5302 | 53.02% |
| CYP2C19 inhibition | + | 0.6034 | 60.34% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | + | 0.5922 | 59.22% |
| CYP2C8 inhibition | + | 0.5547 | 55.47% |
| CYP inhibitory promiscuity | + | 0.7131 | 71.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6487 | 64.87% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7830 | 78.30% |
| Androgen receptor binding | + | 0.5891 | 58.91% |
| Thyroid receptor binding | + | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | + | 0.6841 | 68.41% |
| Aromatase binding | + | 0.7257 | 72.57% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8176 | 81.76% |
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 | 96.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.30% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.15% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.24% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.43% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.27% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.48% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.51% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10502456 |
| LOTUS | LTS0098562 |
| wikiData | Q77569633 |