(2E,4S,6S,8S)-2,4,6,8-Tetramethyl-2-undecenoic acid
| Internal ID | 0c50dceb-c2e4-44f3-a084-a846165e50bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (E,4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoic acid |
| SMILES (Canonical) | CCCC(C)CC(C)CC(C)C=C(C)C(=O)O |
| SMILES (Isomeric) | CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O |
| InChI | InChI=1S/C15H28O2/c1-6-7-11(2)8-12(3)9-13(4)10-14(5)15(16)17/h10-13H,6-9H2,1-5H3,(H,16,17)/b14-10+/t11-,12-,13-/m0/s1 |
| InChI Key | OTBCPIPSVPYUPS-KEZQZBTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O2 |
| Molecular Weight | 240.38 g/mol |
| Exact Mass | 240.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8693 | 86.93% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4412 | 44.12% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.8617 | 86.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein substrate | - | 0.8975 | 89.75% |
| CYP3A4 substrate | - | 0.5907 | 59.07% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | - | 0.9285 | 92.85% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.6388 | 63.88% |
| CYP2C8 inhibition | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.8375 | 83.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5915 | 59.15% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | + | 0.7062 | 70.62% |
| Eye irritation | - | 0.6882 | 68.82% |
| Skin irritation | + | 0.6792 | 67.92% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6203 | 62.03% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7493 | 74.93% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6574 | 65.74% |
| Acute Oral Toxicity (c) | III | 0.7930 | 79.30% |
| Estrogen receptor binding | - | 0.6978 | 69.78% |
| Androgen receptor binding | - | 0.7737 | 77.37% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | - | 0.7312 | 73.12% |
| Aromatase binding | - | 0.7184 | 71.84% |
| PPAR gamma | - | 0.5129 | 51.29% |
| Honey bee toxicity | - | 0.9499 | 94.99% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7052 | 70.52% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.75% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.61% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.11% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.76% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.07% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.91% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.84% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.05% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.38% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.41% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21673750 |
| LOTUS | LTS0008168 |
| wikiData | Q105199465 |