Melithiazol I
| Internal ID | a39c7e51-b1b9-435f-acec-ad7be6a7c2fb |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| SMILES (Canonical) | CC(C)CC1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)OC)OC)OC |
| SMILES (Isomeric) | CC(C)CC1=NC(=CS1)C2=NC(=CS2)/C=C/C(C(C)/C(=C\C(=O)OC)/OC)OC |
| InChI | InChI=1S/C21H28N2O4S2/c1-13(2)9-19-23-16(12-28-19)21-22-15(11-29-21)7-8-17(25-4)14(3)18(26-5)10-20(24)27-6/h7-8,10-14,17H,9H2,1-6H3/b8-7+,18-10+ |
| InChI Key | IREIUZIQIGYVOY-SAWMHMBASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28N2O4S2 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.14904973 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-(2-(2-(2-methylpropyl)-1,3-thiazol-4-yl)-1,3-thiazol-4-yl)hepta-2,6-dienoate |
| Methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-(2-(2-(2-methylpropyl)-1,3-thiazol-4-yl)-1,3-thiazol-4-yl)hepta-2,6-dienoic acid |
| Methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-{2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}hepta-2,6-dienoic acid |
| RefChem:156386 |
| 248938-52-5 |
| SCHEMBL30991362 |
| SCHEMBL30991363 |
| CHEBI:198748 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5778 | 57.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5735 | 57.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4578 | 45.78% |
| P-glycoprotein inhibitior | + | 0.7868 | 78.68% |
| P-glycoprotein substrate | - | 0.6331 | 63.31% |
| CYP3A4 substrate | + | 0.5687 | 56.87% |
| CYP2C9 substrate | + | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8976 | 89.76% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | + | 0.5318 | 53.18% |
| CYP2C19 inhibition | + | 0.5981 | 59.81% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | + | 0.5486 | 54.86% |
| CYP2C8 inhibition | + | 0.5978 | 59.78% |
| CYP inhibitory promiscuity | + | 0.7509 | 75.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8848 | 88.48% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7053 | 70.53% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6645 | 66.45% |
| Acute Oral Toxicity (c) | III | 0.5650 | 56.50% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | + | 0.5800 | 58.00% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 96.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.53% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.66% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.44% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.43% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.79% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.12% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.41% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.53% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10550897 |
| LOTUS | LTS0048791 |
| wikiData | Q75063020 |