methyl (2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
| Internal ID | a632aaec-b163-486f-8b55-482c268369f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | methyl (2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate |
| SMILES (Canonical) | CCC1(C(O1)CCC(=CCCC(=CC(=O)OC)C)C)C |
| SMILES (Isomeric) | CC[C@]1([C@@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C |
| InChI | InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17-/m0/s1 |
| InChI Key | CPVQJXZBSGXTGJ-FOUREKQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl (2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2e6e-9-2s3s-3-ethyl-3-methyloxiran-2-yl-37-dimethylnona-26-dienoate.jpg "2D Structure of methyl (2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7796 | 77.96% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein substrate | - | 0.7624 | 76.24% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| CYP2C9 substrate | + | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.7472 | 74.72% |
| CYP2C9 inhibition | - | 0.6436 | 64.36% |
| CYP2C19 inhibition | - | 0.5392 | 53.92% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.5745 | 57.45% |
| CYP2C8 inhibition | - | 0.7481 | 74.81% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | - | 0.9527 | 95.27% |
| Skin irritation | - | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9812 | 98.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8155 | 81.55% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.5842 | 58.42% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.5137 | 51.37% |
| Estrogen receptor binding | - | 0.5430 | 54.30% |
| Androgen receptor binding | + | 0.5525 | 55.25% |
| Thyroid receptor binding | - | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | - | 0.5211 | 52.11% |
| Aromatase binding | + | 0.5208 | 52.08% |
| PPAR gamma | - | 0.6603 | 66.03% |
| Honey bee toxicity | - | 0.7655 | 76.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.56% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.31% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.71% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.66% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.65% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.03% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.38% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.98% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.74% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 100.00% |
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 | 163026828 |
| LOTUS | LTS0034595 |
| wikiData | Q104967804 |