[5-Acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
| Internal ID | 204c91da-8a29-45fc-b67d-c427a14da32c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3 |
| InChI Key | HELIJCZATUDERA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O7 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-acetyloxy-5-1-acetyloxytridecyl-4-oxocyclopent-2-en-1-yl-acetate.jpg "2D Structure of [5-Acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6019 | 60.19% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7504 | 75.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6557 | 65.57% |
| P-glycoprotein inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein substrate | - | 0.6101 | 61.01% |
| CYP3A4 substrate | + | 0.5932 | 59.32% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8353 | 83.53% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.7360 | 73.60% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.9381 | 93.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8723 | 87.23% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9614 | 96.14% |
| Eye irritation | - | 0.8754 | 87.54% |
| Skin irritation | - | 0.5602 | 56.02% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6696 | 66.96% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5788 | 57.88% |
| skin sensitisation | - | 0.7466 | 74.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6303 | 63.03% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7436 | 74.36% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.6730 | 67.30% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | - | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | - | 0.5750 | 57.50% |
| PPAR gamma | + | 0.5854 | 58.54% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8611 | 86.11% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.72% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.14% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.41% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.47% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.29% | 92.86% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.06% | 94.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.75% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.70% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.92% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.97% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.07% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72763024 |
| LOTUS | LTS0026096 |
| wikiData | Q104167763 |