3-(3-Oxononadec-1-enyl)oxirane-2-carboxylic acid
| Internal ID | d0e6a824-b215-4ef4-9fe4-eca0e766a804 |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Oxirane carboxylic acids and derivatives > Oxirane carboxylic acids |
| IUPAC Name | 3-(3-oxononadec-1-enyl)oxirane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20-21(26-20)22(24)25/h17-18,20-21H,2-16H2,1H3,(H,24,25) |
| InChI Key | LOPUOQXRVYARTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O4 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.6531 | 65.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4666 | 46.66% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5793 | 57.93% |
| P-glycoprotein inhibitior | - | 0.6534 | 65.34% |
| P-glycoprotein substrate | - | 0.9132 | 91.32% |
| CYP3A4 substrate | - | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8954 | 89.54% |
| CYP3A4 inhibition | - | 0.8134 | 81.34% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.7355 | 73.55% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.7061 | 70.61% |
| CYP2C8 inhibition | - | 0.8129 | 81.29% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8115 | 81.15% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.8932 | 89.32% |
| Eye irritation | - | 0.5122 | 51.22% |
| Skin irritation | + | 0.6738 | 67.38% |
| Skin corrosion | - | 0.8714 | 87.14% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7282 | 72.82% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.7705 | 77.05% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7711 | 77.11% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5686 | 56.86% |
| Acute Oral Toxicity (c) | III | 0.7219 | 72.19% |
| Estrogen receptor binding | + | 0.5855 | 58.55% |
| Androgen receptor binding | - | 0.6612 | 66.12% |
| Thyroid receptor binding | - | 0.4912 | 49.12% |
| Glucocorticoid receptor binding | - | 0.5099 | 50.99% |
| Aromatase binding | - | 0.8267 | 82.67% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7784 | 77.84% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 96.27% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.44% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.59% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.41% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.36% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.95% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.45% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.53% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73808507 |
| LOTUS | LTS0187962 |
| wikiData | Q105154854 |