[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate
| Internal ID | dac90bab-fd62-450f-9195-e6a226bc051d |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O3/c1-14(2)17(20)21-13-15(3)7-6-10-19(5)16-8-11-18(4,22-19)12-9-16/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3/b15-7+/t16-,18+,19-/m0/s1 |
| InChI Key | CGMRJZDDIDETAH-FJEABXHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b1909a0-856c-11ee-ab92-8501dd837682.jpg "2D Structure of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.5627 | 56.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7593 | 75.93% |
| P-glycoprotein inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein substrate | - | 0.7727 | 77.27% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.5781 | 57.81% |
| CYP2C19 inhibition | - | 0.5611 | 56.11% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.6969 | 69.69% |
| CYP2C8 inhibition | - | 0.7198 | 71.98% |
| CYP inhibitory promiscuity | - | 0.5900 | 59.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.8670 | 86.70% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4069 | 40.69% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5798 | 57.98% |
| skin sensitisation | + | 0.5288 | 52.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.6031 | 60.31% |
| Androgen receptor binding | - | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.6822 | 68.22% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | - | 0.5240 | 52.40% |
| PPAR gamma | + | 0.5678 | 56.78% |
| Honey bee toxicity | - | 0.7461 | 74.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.52% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.42% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.16% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.25% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.79% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.25% | 95.71% |
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 | 15043229 |
| LOTUS | LTS0213003 |
| wikiData | Q105314660 |