3-[3-(4,6-Dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
| Internal ID | 93c3cf59-5607-4673-bd23-909afda78a14 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24) |
| InChI Key | SZTWZPUAGRSHIP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3-[3-(4,6-Dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-46-dimethyldodeca-24-dienoyloxy-6-oxo-23-dihydropyran-2-ylprop-2-enoic-acid.jpg "2D Structure of 3-[3-(4,6-Dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.7030 | 70.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7800 | 78.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6595 | 65.95% |
| P-glycoprotein inhibitior | + | 0.5817 | 58.17% |
| P-glycoprotein substrate | - | 0.5318 | 53.18% |
| CYP3A4 substrate | + | 0.6182 | 61.82% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.9171 | 91.71% |
| CYP3A4 inhibition | - | 0.7326 | 73.26% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.8328 | 83.28% |
| CYP1A2 inhibition | - | 0.8339 | 83.39% |
| CYP2C8 inhibition | - | 0.6491 | 64.91% |
| CYP inhibitory promiscuity | - | 0.8630 | 86.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9215 | 92.15% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7182 | 71.82% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7678 | 76.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.6269 | 62.69% |
| Androgen receptor binding | - | 0.6419 | 64.19% |
| Thyroid receptor binding | - | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | - | 0.5778 | 57.78% |
| Aromatase binding | - | 0.7282 | 72.82% |
| PPAR gamma | - | 0.6353 | 63.53% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7329 | 73.29% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.66% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.24% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.14% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.16% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.56% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.91% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.79% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.47% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.25% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.00% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85147114 |
| LOTUS | LTS0255733 |
| wikiData | Q104197826 |