6-[5-(1-Hydroxyethyl)-2,5-dimethyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
| Internal ID | 4da5435e-c4c7-443b-ac96-5dc6fd0b77ec |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 6-[5-(1-hydroxyethyl)-2,5-dimethyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid |
| SMILES (Canonical) | CC(CC(C)C(=O)O)C=C(C)C1(CCC(O1)(C)C(C)O)C |
| SMILES (Isomeric) | CC(CC(C)C(=O)O)C=C(C)C1(CCC(O1)(C)C(C)O)C |
| InChI | InChI=1S/C17H30O4/c1-11(9-12(2)15(19)20)10-13(3)16(5)7-8-17(6,21-16)14(4)18/h10-12,14,18H,7-9H2,1-6H3,(H,19,20) |
| InChI Key | FLGYNQVOEVEMEJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H30O4 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[5-(1-Hydroxyethyl)-2,5-dimethyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-5-1-hydroxyethyl-25-dimethyloxolan-2-yl-24-dimethylhept-5-enoic-acid.jpg "2D Structure of 6-[5-(1-Hydroxyethyl)-2,5-dimethyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9358 | 93.58% |
| Caco-2 | + | 0.5550 | 55.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6377 | 63.77% |
| P-glycoprotein inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein substrate | - | 0.8553 | 85.53% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.7597 | 75.97% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.6088 | 60.88% |
| CYP2C8 inhibition | - | 0.8963 | 89.63% |
| CYP inhibitory promiscuity | - | 0.7427 | 74.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5579 | 55.79% |
| Eye corrosion | - | 0.9504 | 95.04% |
| Eye irritation | - | 0.9525 | 95.25% |
| Skin irritation | + | 0.4914 | 49.14% |
| Skin corrosion | - | 0.8492 | 84.92% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5978 | 59.78% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5232 | 52.32% |
| skin sensitisation | - | 0.5662 | 56.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6075 | 60.75% |
| Estrogen receptor binding | - | 0.6441 | 64.41% |
| Androgen receptor binding | - | 0.6379 | 63.79% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | - | 0.5424 | 54.24% |
| Aromatase binding | - | 0.5338 | 53.38% |
| PPAR gamma | + | 0.5875 | 58.75% |
| Honey bee toxicity | - | 0.8422 | 84.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.7961 | 79.61% |
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 | 95.92% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.66% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.24% | 85.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.54% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.82% | 85.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.16% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.44% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.73% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.30% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.25% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.52% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.04% | 82.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.55% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.39% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.13% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162962905 |
| LOTUS | LTS0130890 |
| wikiData | Q104997088 |