[4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate
| Internal ID | 7049752b-4cb9-4f3f-b371-5ebcc94fd2ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters |
| IUPAC Name | [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCC(=COC(=O)C)C(CC=C(C)C#CC=C(C)C)OC(=O)C |
| SMILES (Isomeric) | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCC(=COC(=O)C)C(CC=C(C)C#CC=C(C)C)OC(=O)C |
| InChI | InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3 |
| InChI Key | TWRGQYZSZNPUEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 9.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate](https://plantaedb.com/storage/docs/compounds/2023/11/d9f7e7d0-80f6-11ee-ba87-a9e9d32e8891.jpg "2D Structure of [4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.7953 | 79.53% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8447 | 84.47% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.7509 | 75.09% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9934 | 99.34% |
| P-glycoprotein inhibitior | + | 0.8684 | 86.84% |
| P-glycoprotein substrate | - | 0.5189 | 51.89% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7115 | 71.15% |
| CYP2C9 inhibition | - | 0.7020 | 70.20% |
| CYP2C19 inhibition | - | 0.7065 | 70.65% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | - | 0.7195 | 71.95% |
| CYP2C8 inhibition | + | 0.5573 | 55.73% |
| CYP inhibitory promiscuity | - | 0.5624 | 56.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5823 | 58.23% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.8317 | 83.17% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.6391 | 63.91% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8242 | 82.42% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7312 | 73.12% |
| Acute Oral Toxicity (c) | III | 0.6296 | 62.96% |
| Estrogen receptor binding | + | 0.8706 | 87.06% |
| Androgen receptor binding | - | 0.5443 | 54.43% |
| Thyroid receptor binding | + | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | + | 0.7412 | 74.12% |
| Aromatase binding | - | 0.5713 | 57.13% |
| PPAR gamma | + | 0.6626 | 66.26% |
| Honey bee toxicity | - | 0.7627 | 76.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.19% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 90.54% | 90.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.01% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.86% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.50% | 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 | 85324381 |
| LOTUS | LTS0226797 |
| wikiData | Q105266030 |