methyl (2E,6E)-2-[(4S)-5-acetyloxy-4-methylpentyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate
| Internal ID | eb0627b9-1c1a-4d60-885c-217375f3e94c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (2E,6E)-2-[(4S)-5-acetyloxy-4-methylpentyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-18(8-5-11-21-14-15-27-17-21)9-6-12-22(23(25)26-4)13-7-10-19(2)16-28-20(3)24/h8,12,14-15,17,19H,5-7,9-11,13,16H2,1-4H3/b18-8+,22-12+/t19-/m0/s1 |
| InChI Key | IPTUXZAJOGHZNV-NTOUGNODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of methyl (2E,6E)-2-[(4S)-5-acetyloxy-4-methylpentyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2e6e-2-4s-5-acetyloxy-4-methylpentyl-9-furan-3-yl-6-methylnona-26-dienoate.jpg "2D Structure of methyl (2E,6E)-2-[(4S)-5-acetyloxy-4-methylpentyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6949 | 69.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7794 | 77.94% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8984 | 89.84% |
| P-glycoprotein inhibitior | + | 0.8211 | 82.11% |
| P-glycoprotein substrate | + | 0.5361 | 53.61% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.5792 | 57.92% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.6908 | 69.08% |
| CYP2C9 inhibition | - | 0.6466 | 64.66% |
| CYP2C19 inhibition | - | 0.6816 | 68.16% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | + | 0.5743 | 57.43% |
| CYP2C8 inhibition | - | 0.6487 | 64.87% |
| CYP inhibitory promiscuity | - | 0.6038 | 60.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9408 | 94.08% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.6569 | 65.69% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8816 | 88.16% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.8095 | 80.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5754 | 57.54% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4494 | 44.94% |
| Acute Oral Toxicity (c) | III | 0.7744 | 77.44% |
| Estrogen receptor binding | + | 0.5691 | 56.91% |
| Androgen receptor binding | - | 0.5997 | 59.97% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5851 | 58.51% |
| Aromatase binding | - | 0.5075 | 50.75% |
| PPAR gamma | - | 0.5390 | 53.90% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.61% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.61% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.50% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.69% | 94.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.17% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.42% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.28% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.15% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185592 |
| LOTUS | LTS0013871 |
| wikiData | Q105117498 |