(2,4-Dimethyl-5-oxooxolan-3-yl)methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
| Internal ID | 85a29317-4dbb-49a8-8b60-ae052f083dcf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids |
| IUPAC Name | (2,4-dimethyl-5-oxooxolan-3-yl)methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate |
| SMILES (Canonical) | CCC=CCC1C(CCC1=O)CC(=O)OCC2C(C(=O)OC2C)C |
| SMILES (Isomeric) | CCC=CCC1C(CCC1=O)CC(=O)OCC2C(C(=O)OC2C)C |
| InChI | InChI=1S/C19H28O5/c1-4-5-6-7-15-14(8-9-17(15)20)10-18(21)23-11-16-12(2)19(22)24-13(16)3/h5-6,12-16H,4,7-11H2,1-3H3 |
| InChI Key | XUDSPOIZGCSHJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5941 | 59.41% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7715 | 77.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7702 | 77.02% |
| P-glycoprotein inhibitior | - | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.6889 | 68.89% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 0.8360 | 83.60% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.7657 | 76.57% |
| CYP2C9 inhibition | - | 0.8416 | 84.16% |
| CYP2C19 inhibition | - | 0.6937 | 69.37% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.6896 | 68.96% |
| CYP2C8 inhibition | - | 0.7786 | 77.86% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7306 | 73.06% |
| Eye corrosion | - | 0.9540 | 95.40% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.5690 | 56.90% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3913 | 39.13% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6806 | 68.06% |
| skin sensitisation | - | 0.9021 | 90.21% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.7944 | 79.44% |
| Estrogen receptor binding | + | 0.5721 | 57.21% |
| Androgen receptor binding | + | 0.5223 | 52.23% |
| Thyroid receptor binding | - | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | + | 0.6092 | 60.92% |
| Aromatase binding | - | 0.6831 | 68.31% |
| PPAR gamma | - | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.09% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.15% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.07% | 86.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.48% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.09% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.52% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065405 |
| LOTUS | LTS0019357 |
| wikiData | Q104201358 |