2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-4-yl]-3,4-dimethyl-1,3-thiazolidine-4-carboxylic acid
| Internal ID | 37b9cf31-cca7-44bc-a3f1-b51bc3165988 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-4-yl]-3,4-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| SMILES (Canonical) | CC1C(N=C(S1)C2=CC=CC=C2O)C3N(C(CS3)(C)C(=O)O)C |
| SMILES (Isomeric) | CC1C(N=C(S1)C2=CC=CC=C2O)C3N(C(CS3)(C)C(=O)O)C |
| InChI | InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21) |
| InChI Key | NOEXPDVJQLSPPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O3S2 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.09153485 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-4-yl]-3,4-dimethyl-1,3-thiazolidine-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7b60b340-8588-11ee-a13c-e5a99f179d5c.jpg "2D Structure of 2-[2-(2-Hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-4-yl]-3,4-dimethyl-1,3-thiazolidine-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8584 | 85.84% |
| Caco-2 | + | 0.6268 | 62.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5867 | 58.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4848 | 48.48% |
| P-glycoprotein inhibitior | - | 0.8196 | 81.96% |
| P-glycoprotein substrate | - | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | - | 0.6820 | 68.20% |
| CYP2C9 inhibition | - | 0.7208 | 72.08% |
| CYP2C19 inhibition | - | 0.5993 | 59.93% |
| CYP2D6 inhibition | - | 0.8558 | 85.58% |
| CYP1A2 inhibition | - | 0.6270 | 62.70% |
| CYP2C8 inhibition | + | 0.4900 | 49.00% |
| CYP inhibitory promiscuity | - | 0.6917 | 69.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6396 | 63.96% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6945 | 69.45% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5602 | 56.02% |
| skin sensitisation | - | 0.8021 | 80.21% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5122 | 51.22% |
| Acute Oral Toxicity (c) | III | 0.5728 | 57.28% |
| Estrogen receptor binding | + | 0.7143 | 71.43% |
| Androgen receptor binding | + | 0.5811 | 58.11% |
| Thyroid receptor binding | + | 0.7334 | 73.34% |
| Glucocorticoid receptor binding | + | 0.6530 | 65.30% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | - | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 98.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.24% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.73% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.50% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.54% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.24% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.62% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.21% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137084809 |
| LOTUS | LTS0022975 |
| wikiData | Q104179829 |