2-[2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
| Internal ID | f501d717-e5a8-43fd-b9c3-510ea4b12759 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[2-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| SMILES (Canonical) | CC1C(N=C(O1)C2=CC=CC=C2O)C3=NCC(S3)C4=NC(CS4)C(=O)O |
| SMILES (Isomeric) | CC1C(N=C(O1)C2=CC=CC=C2O)C3=NCC(S3)C4=NC(CS4)C(=O)O |
| InChI | InChI=1S/C17H17N3O4S2/c1-8-13(20-14(24-8)9-4-2-3-5-11(9)21)16-18-6-12(26-16)15-19-10(7-25-15)17(22)23/h2-5,8,10,12-13,21H,6-7H2,1H3,(H,22,23) |
| InChI Key | MJFSVXKNKROZMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17N3O4S2 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.06604838 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e07b0250-8563-11ee-8adb-95b9a92515f7.jpg "2D Structure of 2-[2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-4,5-dihydro-1,3-thiazol-5-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9259 | 92.59% |
| Caco-2 | - | 0.8154 | 81.54% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7827 | 78.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5634 | 56.34% |
| P-glycoprotein inhibitior | - | 0.6498 | 64.98% |
| P-glycoprotein substrate | - | 0.6057 | 60.57% |
| CYP3A4 substrate | + | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | - | 0.6885 | 68.85% |
| CYP2C19 inhibition | - | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | + | 0.5359 | 53.59% |
| CYP2C8 inhibition | + | 0.4754 | 47.54% |
| CYP inhibitory promiscuity | + | 0.5158 | 51.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7006 | 70.06% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.7744 | 77.44% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7374 | 73.74% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7933 | 79.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6013 | 60.13% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.6357 | 63.57% |
| Thyroid receptor binding | + | 0.6692 | 66.92% |
| Glucocorticoid receptor binding | + | 0.7291 | 72.91% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.8624 | 86.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8294 | 82.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.45% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.00% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.69% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.46% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.68% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.84% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.69% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.26% | 94.08% |
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 | 163111162 |
| LOTUS | LTS0044845 |
| wikiData | Q105165387 |