(3,7-Dimethyl-11-oxododeca-2,6-dienyl) acetate
| Internal ID | 68397e8f-db84-4d49-8c07-b4baa50d6b52 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate |
| SMILES (Canonical) | CC(=CCCC(=CCOC(=O)C)C)CCCC(=O)C |
| SMILES (Isomeric) | CC(=CCCC(=CCOC(=O)C)C)CCCC(=O)C |
| InChI | InChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3 |
| InChI Key | ORRARGJAKXZDCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8666 | 86.66% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8337 | 83.37% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6676 | 66.76% |
| P-glycoprotein inhibitior | - | 0.8689 | 86.89% |
| P-glycoprotein substrate | - | 0.9342 | 93.42% |
| CYP3A4 substrate | - | 0.5279 | 52.79% |
| CYP2C9 substrate | - | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.8581 | 85.81% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7033 | 70.33% |
| CYP2C8 inhibition | - | 0.9076 | 90.76% |
| CYP inhibitory promiscuity | - | 0.7335 | 73.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.6020 | 60.20% |
| Eye irritation | - | 0.4925 | 49.25% |
| Skin irritation | + | 0.5340 | 53.40% |
| Skin corrosion | - | 0.9923 | 99.23% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5226 | 52.26% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6486 | 64.86% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | - | 0.8691 | 86.91% |
| Androgen receptor binding | - | 0.8789 | 87.89% |
| Thyroid receptor binding | - | 0.6135 | 61.35% |
| Glucocorticoid receptor binding | - | 0.5584 | 55.84% |
| Aromatase binding | - | 0.5832 | 58.32% |
| PPAR gamma | - | 0.6511 | 65.11% |
| Honey bee toxicity | - | 0.9181 | 91.81% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 94.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.72% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.37% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163021182 |
| LOTUS | LTS0059437 |
| wikiData | Q105198388 |