3,5-Dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
| Internal ID | 2903faf1-f585-416f-b809-5a37e257fbc4 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19NO4S/c1-7(4-10-6-19-9(3)14-10)11(15)5-12(16)8(2)13(17)18/h4,6,8,11-12,15-16H,5H2,1-3H3,(H,17,18) |
| InChI Key | DGVOKXGUGFTLRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H19NO4S |
| Molecular Weight | 285.36 g/mol |
| Exact Mass | 285.10347926 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | - | 0.6641 | 66.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4378 | 43.78% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | - | 0.5746 | 57.46% |
| CYP2C9 substrate | - | 0.6202 | 62.02% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.8592 | 85.92% |
| CYP2C9 inhibition | - | 0.5698 | 56.98% |
| CYP2C19 inhibition | - | 0.5781 | 57.81% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | - | 0.6042 | 60.42% |
| CYP2C8 inhibition | - | 0.8500 | 85.00% |
| CYP inhibitory promiscuity | - | 0.5570 | 55.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.7173 | 71.73% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7865 | 78.65% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6550 | 65.50% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6875 | 68.75% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | - | 0.8325 | 83.25% |
| Androgen receptor binding | - | 0.7753 | 77.53% |
| Thyroid receptor binding | - | 0.7164 | 71.64% |
| Glucocorticoid receptor binding | - | 0.5527 | 55.27% |
| Aromatase binding | - | 0.7780 | 77.80% |
| PPAR gamma | - | 0.6373 | 63.73% |
| Honey bee toxicity | - | 0.9356 | 93.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6818 | 68.18% |
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 | 93.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.77% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.96% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.24% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.82% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.52% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.68% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.20% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.77% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85378240 |
| LOTUS | LTS0226736 |
| wikiData | Q103818381 |