Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
| Internal ID | 7c3a009f-d330-47e2-8b23-f2291ba0df69 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h12,14-15H,6-11,13H2,1-5H3/b17-12-/t15-,19+/m0/s1 |
| InChI Key | QJKQROHNXPZHBX-DWAAQONKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.8875 | 88.75% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5302 | 53.02% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5860 | 58.60% |
| P-glycoprotein inhibitior | - | 0.6801 | 68.01% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | + | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.8243 | 82.43% |
| CYP2C9 inhibition | - | 0.6994 | 69.94% |
| CYP2C19 inhibition | - | 0.5951 | 59.51% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.5792 | 57.92% |
| CYP2C8 inhibition | - | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.5218 | 52.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5614 | 56.14% |
| Eye corrosion | - | 0.9533 | 95.33% |
| Eye irritation | - | 0.6501 | 65.01% |
| Skin irritation | - | 0.5667 | 56.67% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7439 | 74.39% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5762 | 57.62% |
| skin sensitisation | - | 0.6429 | 64.29% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8509 | 85.09% |
| Acute Oral Toxicity (c) | III | 0.4832 | 48.32% |
| Estrogen receptor binding | + | 0.6726 | 67.26% |
| Androgen receptor binding | + | 0.5899 | 58.99% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.5396 | 53.96% |
| Aromatase binding | - | 0.5857 | 58.57% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.8841 | 88.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 96.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.86% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.12% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.98% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.67% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.35% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.30% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.60% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.03% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10804766 |
| LOTUS | LTS0179416 |
| wikiData | Q105222731 |