(2S,5R)-2-ethenyl-2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]oxolane
| Internal ID | bf97136b-cd2c-4f5f-a51a-cd69473d512b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (2S,5R)-2-ethenyl-2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]oxolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-6-15(5)11-10-14(16-15)13(4)9-7-8-12(2)3/h6,8-9,14H,1,7,10-11H2,2-5H3/b13-9+/t14-,15-/m1/s1 |
| InChI Key | SADCLHOFZYXXAL-IVBVFNMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,5R)-2-ethenyl-2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]oxolane](https://plantaedb.com/storage/docs/compounds/2023/11/2s5r-2-ethenyl-2-methyl-5-2e-6-methylhepta-25-dien-2-yloxolane.jpg "2D Structure of (2S,5R)-2-ethenyl-2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]oxolane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3694 | 36.94% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.8766 | 87.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.9327 | 93.27% |
| CYP3A4 substrate | + | 0.5341 | 53.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7269 | 72.69% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.7198 | 71.98% |
| CYP2C19 inhibition | - | 0.5906 | 59.06% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.5540 | 55.40% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | - | 0.6251 | 62.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.4805 | 48.05% |
| Eye corrosion | - | 0.8362 | 83.62% |
| Eye irritation | - | 0.6235 | 62.35% |
| Skin irritation | + | 0.6128 | 61.28% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6986 | 69.86% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | + | 0.8848 | 88.48% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5315 | 53.15% |
| Acute Oral Toxicity (c) | III | 0.8726 | 87.26% |
| Estrogen receptor binding | - | 0.7944 | 79.44% |
| Androgen receptor binding | - | 0.8129 | 81.29% |
| Thyroid receptor binding | - | 0.5792 | 57.92% |
| Glucocorticoid receptor binding | - | 0.7029 | 70.29% |
| Aromatase binding | - | 0.7577 | 75.77% |
| PPAR gamma | - | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8700 | 87.00% |
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 | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.92% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.17% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.81% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.70% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.15% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.76% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.61% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.77% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162888684 |
| LOTUS | LTS0040173 |
| wikiData | Q105248790 |