2-Dodec-11-en-2,4-diynoxyacetic acid
| Internal ID | 04761360-d000-45ac-87ae-c6f167fc2bd6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 2-dodec-11-en-2,4-diynoxyacetic acid |
| SMILES (Canonical) | C=CCCCCCC#CC#CCOCC(=O)O |
| SMILES (Isomeric) | C=CCCCCCC#CC#CCOCC(=O)O |
| InChI | InChI=1S/C14H18O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2H,1,3-7,12-13H2,(H,15,16) |
| InChI Key | KQGCGUWZWKPROC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL1207956 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8918 | 89.18% |
| Caco-2 | - | 0.6657 | 66.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7124 | 71.24% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7511 | 75.11% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.9300 | 93.00% |
| CYP3A4 substrate | - | 0.5253 | 52.53% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8572 | 85.72% |
| CYP2C9 inhibition | - | 0.8877 | 88.77% |
| CYP2C19 inhibition | - | 0.8747 | 87.47% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.8787 | 87.87% |
| CYP2C8 inhibition | - | 0.7291 | 72.91% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | + | 0.9685 | 96.85% |
| Eye irritation | + | 0.7260 | 72.60% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8209 | 82.09% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5595 | 55.95% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8688 | 86.88% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6832 | 68.32% |
| Acute Oral Toxicity (c) | III | 0.7824 | 78.24% |
| Estrogen receptor binding | - | 0.6905 | 69.05% |
| Androgen receptor binding | - | 0.7675 | 76.75% |
| Thyroid receptor binding | + | 0.6277 | 62.77% |
| Glucocorticoid receptor binding | - | 0.4946 | 49.46% |
| Aromatase binding | - | 0.5295 | 52.95% |
| PPAR gamma | + | 0.6680 | 66.80% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7741 | 77.41% |
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 | 93.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.46% | 91.11% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 80.25% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10999666 |
| LOTUS | LTS0199922 |
| wikiData | Q105144541 |