(6Z)-6-[4-(hydroxymethyl)-3H-1,3-thiazol-2-ylidene]cyclohexa-2,4-dien-1-one
| Internal ID | de5c789c-7f47-4c1e-a220-a8afd1dd260d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes |
| IUPAC Name | (6Z)-6-[4-(hydroxymethyl)-3H-1,3-thiazol-2-ylidene]cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | C1=CC(=C2NC(=CS2)CO)C(=O)C=C1 |
| SMILES (Isomeric) | C1=C/C(=C/2\NC(=CS2)CO)/C(=O)C=C1 |
| InChI | InChI=1S/C10H9NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,6,11-12H,5H2/b10-8- |
| InChI Key | OJUVKTKVBLPUIK-NTMALXAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9NO2S |
| Molecular Weight | 207.25 g/mol |
| Exact Mass | 207.03539970 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (6Z)-6-[4-(hydroxymethyl)-3H-1,3-thiazol-2-ylidene]cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6z-6-4-hydroxymethyl-3h-13-thiazol-2-ylidenecyclohexa-24-dien-1-one.jpg "2D Structure of (6Z)-6-[4-(hydroxymethyl)-3H-1,3-thiazol-2-ylidene]cyclohexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6784 | 67.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6443 | 64.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | - | 0.9878 | 98.78% |
| P-glycoprotein substrate | - | 0.9060 | 90.60% |
| CYP3A4 substrate | - | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.5244 | 52.44% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | + | 0.6991 | 69.91% |
| CYP2C8 inhibition | - | 0.9230 | 92.30% |
| CYP inhibitory promiscuity | + | 0.7164 | 71.64% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | + | 0.9466 | 94.66% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | + | 0.5230 | 52.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8164 | 81.64% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.7788 | 77.88% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5732 | 57.32% |
| Acute Oral Toxicity (c) | III | 0.5909 | 59.09% |
| Estrogen receptor binding | - | 0.5129 | 51.29% |
| Androgen receptor binding | - | 0.6526 | 65.26% |
| Thyroid receptor binding | - | 0.5126 | 51.26% |
| Glucocorticoid receptor binding | - | 0.4696 | 46.96% |
| Aromatase binding | + | 0.6058 | 60.58% |
| PPAR gamma | + | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6916 | 69.16% |
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 | 94.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.53% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.07% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5492220 |
| LOTUS | LTS0189371 |
| wikiData | Q105193300 |