(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid
| Internal ID | 04e68bea-2806-4747-b858-fc765fef4fa7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid |
| SMILES (Canonical) | CC(CC(=CC(=CC(=O)O)C)C)C=CCCC1C(C(=O)O1)CO |
| SMILES (Isomeric) | CC(C/C(=C/C(=C/C(=O)O)/C)/C)/C=C/CC[C@@H]1[C@H](C(=O)O1)CO |
| InChI | InChI=1S/C18H26O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h4,6,9-10,12,15-16,19H,5,7-8,11H2,1-3H3,(H,20,21)/b6-4+,13-9+,14-10+/t12?,15-,16-/m1/s1 |
| InChI Key | QUCDEPYCVWHNEJ-FDFUWUKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O5 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2e4e8e-11-2r3r-3-hydroxymethyl-4-oxooxetan-2-yl-357-trimethylundeca-248-trienoic-acid.jpg "2D Structure of (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8109 | 81.09% |
| Caco-2 | - | 0.5647 | 56.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8228 | 82.28% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7952 | 79.52% |
| P-glycoprotein inhibitior | - | 0.8093 | 80.93% |
| P-glycoprotein substrate | - | 0.7434 | 74.34% |
| CYP3A4 substrate | + | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.9097 | 90.97% |
| CYP3A4 inhibition | + | 0.5775 | 57.75% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | - | 0.7158 | 71.58% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.6563 | 65.63% |
| CYP2C8 inhibition | - | 0.9304 | 93.04% |
| CYP inhibitory promiscuity | - | 0.9573 | 95.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8571 | 85.71% |
| Carcinogenicity (trinary) | Non-required | 0.5191 | 51.91% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | - | 0.6565 | 65.65% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7575 | 75.75% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6141 | 61.41% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.5959 | 59.59% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | + | 0.6613 | 66.13% |
| Thyroid receptor binding | - | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.7103 | 71.03% |
| Aromatase binding | - | 0.4898 | 48.98% |
| PPAR gamma | + | 0.5660 | 56.60% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9044 | 90.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.82% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.62% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.23% | 92.32% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.50% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.59% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.35% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682714 |
| LOTUS | LTS0053563 |
| wikiData | Q105228069 |