[5-[(2,4-Dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl]methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
| Internal ID | 829647d2-beab-4c0b-9ed0-a54f531c2ed2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids |
| IUPAC Name | [5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl]methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate |
| SMILES (Canonical) | CCC=CCC1C(CCC1=O)CC(=O)OCC2C(C(OC2C)OCC3C(C(=O)OC3C)C)C |
| SMILES (Isomeric) | CCC=CCC1C(CCC1=O)CC(=O)OCC2C(C(OC2C)OCC3C(C(=O)OC3C)C)C |
| InChI | InChI=1S/C26H40O7/c1-6-7-8-9-20-19(10-11-23(20)27)12-24(28)30-13-22-16(3)26(33-18(22)5)31-14-21-15(2)25(29)32-17(21)4/h7-8,15-22,26H,6,9-14H2,1-5H3 |
| InChI Key | ZFWVWJMEIUIICD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O7 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [5-[(2,4-Dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl]methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1c36de10-849c-11ee-8503-e75cbdfc69c0.jpg "2D Structure of [5-[(2,4-Dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl]methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7711 | 77.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | + | 0.7367 | 73.67% |
| P-glycoprotein substrate | - | 0.5374 | 53.74% |
| CYP3A4 substrate | + | 0.6385 | 63.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.7329 | 73.29% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | - | 0.5882 | 58.82% |
| CYP inhibitory promiscuity | - | 0.8477 | 84.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6589 | 65.89% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | - | 0.6504 | 65.04% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.6091 | 60.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5965 | 59.65% |
| skin sensitisation | - | 0.9080 | 90.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6171 | 61.71% |
| Acute Oral Toxicity (c) | III | 0.8015 | 80.15% |
| Estrogen receptor binding | + | 0.6668 | 66.68% |
| Androgen receptor binding | + | 0.6023 | 60.23% |
| Thyroid receptor binding | - | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | + | 0.6488 | 64.88% |
| Aromatase binding | + | 0.5331 | 53.31% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8328 | 83.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.25% | 89.63% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.09% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.94% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.90% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.90% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.46% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.24% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163082271 |
| LOTUS | LTS0171769 |
| wikiData | Q104202366 |