1,3-Diacetyloxypropan-2-yl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
| Internal ID | 5d306492-499a-48e9-96ea-c462875ecde6 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols |
| IUPAC Name | 1,3-diacetyloxypropan-2-yl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-15(9-10-20-16(2)8-7-11-22(20,5)6)12-21(25)28-19(13-26-17(3)23)14-27-18(4)24/h12,19H,7-11,13-14H2,1-6H3 |
| InChI Key | WWSSOPUZTZPYPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | + | 0.5694 | 56.94% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8877 | 88.77% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.7779 | 77.79% |
| OATP1B3 inhibitior | + | 0.8810 | 88.10% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | + | 0.7119 | 71.19% |
| P-glycoprotein substrate | - | 0.7830 | 78.30% |
| CYP3A4 substrate | + | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.9093 | 90.93% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.7756 | 77.56% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8488 | 84.88% |
| CYP2C8 inhibition | - | 0.7131 | 71.31% |
| CYP inhibitory promiscuity | - | 0.8103 | 81.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7050 | 70.50% |
| Carcinogenicity (trinary) | Warning | 0.5012 | 50.12% |
| Eye corrosion | - | 0.9666 | 96.66% |
| Eye irritation | - | 0.7481 | 74.81% |
| Skin irritation | - | 0.7099 | 70.99% |
| Skin corrosion | - | 0.9896 | 98.96% |
| Ames mutagenesis | - | 0.7664 | 76.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7802 | 78.02% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.6226 | 62.26% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6139 | 61.39% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | IV | 0.6996 | 69.96% |
| Estrogen receptor binding | + | 0.6192 | 61.92% |
| Androgen receptor binding | + | 0.5828 | 58.28% |
| Thyroid receptor binding | - | 0.4921 | 49.21% |
| Glucocorticoid receptor binding | + | 0.5697 | 56.97% |
| Aromatase binding | - | 0.6877 | 68.77% |
| PPAR gamma | + | 0.5244 | 52.44% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.88% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.30% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.66% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.05% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.36% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.32% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.02% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85267557 |
| LOTUS | LTS0259657 |
| wikiData | Q105314258 |