3-Methyl-2-butenoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
| Internal ID | 74f188bc-90ad-41cc-808c-b72954cfacd2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2,7-dimethyloct-7-en-5-yn-4-yl 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(C)CC(C#CC(=C)C)OC(=O)C=C(C)C |
| SMILES (Isomeric) | CC(C)CC(C#CC(=C)C)OC(=O)C=C(C)C |
| InChI | InChI=1S/C15H22O2/c1-11(2)7-8-14(9-12(3)4)17-15(16)10-13(5)6/h10,12,14H,1,9H2,2-6H3 |
| InChI Key | YIGBVEXDZVDCJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| YIGBVEXDZVDCJX-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6231 | 62.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6484 | 64.84% |
| P-glycoprotein inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein substrate | - | 0.8377 | 83.77% |
| CYP3A4 substrate | - | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.7786 | 77.86% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.7678 | 76.78% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8426 | 84.26% |
| CYP2C8 inhibition | - | 0.9404 | 94.04% |
| CYP inhibitory promiscuity | - | 0.6203 | 62.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6357 | 63.57% |
| Carcinogenicity (trinary) | Non-required | 0.5025 | 50.25% |
| Eye corrosion | + | 0.8125 | 81.25% |
| Eye irritation | - | 0.7631 | 76.31% |
| Skin irritation | + | 0.5535 | 55.35% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5491 | 54.91% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | + | 0.9102 | 91.02% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | IV | 0.6227 | 62.27% |
| Estrogen receptor binding | - | 0.5600 | 56.00% |
| Androgen receptor binding | - | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | - | 0.6604 | 66.04% |
| Aromatase binding | - | 0.5712 | 57.12% |
| PPAR gamma | - | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 | 96.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.49% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.45% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.00% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.88% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.76% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.65% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.59% | 97.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.04% | 93.10% |
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