[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
| Internal ID | 63d8748f-dbf3-4fdc-b7a1-ec037b1e32ce |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O3/c1-7-10-12(4)11-13(5)17(20-16(19)9-3)14(6)15(18)8-2/h11-12,14,17H,7-10H2,1-6H3/b13-11+/t12-,14-,17+/m1/s1 |
| InChI Key | YTCLMGGWKSDFLX-DCXCWAKPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H30O3 |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e4s5r8r-468-trimethyl-3-oxoundec-6-en-5-yl-propanoate.jpg "2D Structure of [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7957 | 79.57% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6213 | 62.13% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7823 | 78.23% |
| P-glycoprotein inhibitior | - | 0.6254 | 62.54% |
| P-glycoprotein substrate | - | 0.8149 | 81.49% |
| CYP3A4 substrate | - | 0.5152 | 51.52% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8681 | 86.81% |
| CYP2C9 inhibition | - | 0.8595 | 85.95% |
| CYP2C19 inhibition | - | 0.7481 | 74.81% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.7047 | 70.47% |
| CYP2C8 inhibition | - | 0.7982 | 79.82% |
| CYP inhibitory promiscuity | - | 0.6576 | 65.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5123 | 51.23% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | + | 0.5324 | 53.24% |
| Eye irritation | - | 0.8048 | 80.48% |
| Skin irritation | + | 0.5452 | 54.52% |
| Skin corrosion | - | 0.8776 | 87.76% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6276 | 62.76% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | - | 0.6100 | 61.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6749 | 67.49% |
| Acute Oral Toxicity (c) | III | 0.7468 | 74.68% |
| Estrogen receptor binding | - | 0.7548 | 75.48% |
| Androgen receptor binding | - | 0.8482 | 84.82% |
| Thyroid receptor binding | - | 0.6798 | 67.98% |
| Glucocorticoid receptor binding | - | 0.5464 | 54.64% |
| Aromatase binding | - | 0.7676 | 76.76% |
| PPAR gamma | + | 0.5714 | 57.14% |
| Honey bee toxicity | - | 0.7762 | 77.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9266 | 92.66% |
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 | 95.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.39% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.44% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.16% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.83% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163021824 |
| LOTUS | LTS0003791 |
| wikiData | Q104990180 |