[2-[5-(2,3-Dimethyloxiran-2-yl)-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
| Internal ID | ffab1e35-e747-48af-b162-c82a84626949 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [2-[5-(2,3-dimethyloxiran-2-yl)-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate |
| SMILES (Canonical) | CC1C(O1)(C)CC(C)CC(C)C2C(C=CC(=O)O2)OC(=O)C=CC(=CC(CCO)CO)C |
| SMILES (Isomeric) | CC1C(O1)(C)CC(C)CC(C)C2C(C=CC(=O)O2)OC(=O)C=CC(=CC(CCO)CO)C |
| InChI | InChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3 |
| InChI Key | AOHWBVWZGFQODA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [2-[5-(2,3-Dimethyloxiran-2-yl)-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/97ae04a0-82e2-11ee-8b34-d786a88ca733.jpg "2D Structure of [2-[5-(2,3-Dimethyloxiran-2-yl)-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7446 | 74.46% |
| Caco-2 | - | 0.7093 | 70.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8429 | 84.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.6048 | 60.48% |
| BSEP inhibitior | + | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | + | 0.6212 | 62.12% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.7325 | 73.25% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.8599 | 85.99% |
| CYP2C8 inhibition | - | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.9478 | 94.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.6580 | 65.80% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6851 | 68.51% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6392 | 63.92% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6360 | 63.60% |
| Acute Oral Toxicity (c) | III | 0.6958 | 69.58% |
| Estrogen receptor binding | + | 0.6682 | 66.82% |
| Androgen receptor binding | - | 0.5310 | 53.10% |
| Thyroid receptor binding | + | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | + | 0.6160 | 61.60% |
| Aromatase binding | + | 0.5419 | 54.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8095 | 80.95% |
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 | 99.43% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.28% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.76% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.05% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.85% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.92% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.70% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.11% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.06% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73096520 |
| LOTUS | LTS0103304 |
| wikiData | Q103816289 |