methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate
| Internal ID | ee6463cf-6bb2-4cac-8b44-58a6269e9bc8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,27H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/t16-/m1/s1 |
| InChI Key | MHYAUZGPOFPRQM-JNZIYJEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/1ef047a0-8436-11ee-b53d-d3bca377b0a2.jpg "2D Structure of methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | + | 0.4902 | 49.02% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7174 | 71.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.8090 | 80.90% |
| P-glycoprotein inhibitior | + | 0.7791 | 77.91% |
| P-glycoprotein substrate | + | 0.5055 | 50.55% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | + | 0.6669 | 66.69% |
| CYP2C9 inhibition | - | 0.5936 | 59.36% |
| CYP2C19 inhibition | - | 0.5392 | 53.92% |
| CYP2D6 inhibition | - | 0.8193 | 81.93% |
| CYP1A2 inhibition | - | 0.6073 | 60.73% |
| CYP2C8 inhibition | - | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | + | 0.5829 | 58.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.6418 | 64.18% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8121 | 81.21% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.4437 | 44.37% |
| Estrogen receptor binding | - | 0.5450 | 54.50% |
| Androgen receptor binding | + | 0.7646 | 76.46% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6193 | 61.93% |
| Aromatase binding | + | 0.5287 | 52.87% |
| PPAR gamma | + | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.8453 | 84.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 99.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.08% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.93% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.25% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.89% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.79% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.47% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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 | 6439829 |
| LOTUS | LTS0268217 |
| wikiData | Q105164395 |