[(E,3E,7S,11S)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadec-1-enyl] acetate
| Internal ID | 0e73df25-748c-4db5-82ca-017ea55ead40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [(E,3E,7S,11S)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadec-1-enyl] acetate |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(=COC(=O)C)C=COC(=O)C |
| SMILES (Isomeric) | C[C@H](CCC[C@H](C)CCC/C(=C\OC(=O)C)/C=C/OC(=O)C)CCCC(C)C |
| InChI | InChI=1S/C24H42O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h16-21H,7-15H2,1-6H3/b17-16+,24-18+/t20-,21-/m0/s1 |
| InChI Key | LQQRNBWAERDXHO-KDDSQUBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O4 |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(E,3E,7S,11S)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadec-1-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e3e7s11s-3-acetyloxymethylidene-71115-trimethylhexadec-1-enyl-acetate.jpg "2D Structure of [(E,3E,7S,11S)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadec-1-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6300 | 63.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8870 | 88.70% |
| P-glycoprotein inhibitior | + | 0.6622 | 66.22% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.9202 | 92.02% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.8576 | 85.76% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8399 | 83.99% |
| CYP2C8 inhibition | - | 0.8878 | 88.78% |
| CYP inhibitory promiscuity | - | 0.8192 | 81.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5823 | 58.23% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.6198 | 61.98% |
| Eye irritation | - | 0.8555 | 85.55% |
| Skin irritation | + | 0.5737 | 57.37% |
| Skin corrosion | - | 0.9901 | 99.01% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8198 | 81.98% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5396 | 53.96% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7731 | 77.31% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.5285 | 52.85% |
| Androgen receptor binding | - | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | - | 0.5170 | 51.70% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | - | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.56% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.96% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.22% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.61% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.32% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.73% | 93.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.43% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163032078 |
| LOTUS | LTS0235408 |
| wikiData | Q105155691 |