[2-(4,6-Dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate
| Internal ID | 11d12004-ce2c-4800-9cfe-6f8cc46f1ccb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [2-(4,6-dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O7/c1-7-18(2)14-20(4)15-21(5)27-24(9-11-26(31)34-27)33-25(30)10-8-19(3)16-23(12-13-28)17-32-22(6)29/h7-11,16,20-21,23-24,27-28H,12-15,17H2,1-6H3 |
| InChI Key | GNSIYVQSUYJKLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [2-(4,6-Dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/13365270-8028-11ee-94ed-e711d866afd5.jpg "2D Structure of [2-(4,6-Dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl] 6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7963 | 79.63% |
| Caco-2 | - | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8603 | 86.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9243 | 92.43% |
| P-glycoprotein inhibitior | + | 0.8390 | 83.90% |
| P-glycoprotein substrate | + | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.6185 | 61.85% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.8710 | 87.10% |
| CYP1A2 inhibition | - | 0.8000 | 80.00% |
| CYP2C8 inhibition | - | 0.6377 | 63.77% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.7153 | 71.53% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.5872 | 58.72% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8919 | 89.19% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5447 | 54.47% |
| Acute Oral Toxicity (c) | III | 0.6989 | 69.89% |
| Estrogen receptor binding | + | 0.6361 | 63.61% |
| Androgen receptor binding | - | 0.6441 | 64.41% |
| Thyroid receptor binding | - | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.6882 | 68.82% |
| Aromatase binding | - | 0.5122 | 51.22% |
| PPAR gamma | - | 0.5297 | 52.97% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7925 | 79.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.19% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.70% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.91% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.84% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.56% | 91.19% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.33% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.58% | 90.17% |
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 | 72808017 |
| LOTUS | LTS0002518 |
| wikiData | Q104167326 |