(5,8,11,15-Tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl) octanoate
| Internal ID | ffd8ce72-6f20-4654-b93d-e1456813868f |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (5,8,11,15-tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl) octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O5/c1-6-7-8-9-10-11-23(29)33-22-13-12-17(2)14-21-25-24-20(15-18(3)26(25)30)19(4)16-31-28(22,5)27(24)32-21/h12,18-22,24-25,27H,6-11,13-16H2,1-5H3 |
| InChI Key | DYSXWOGOOCJDGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (5,8,11,15-Tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl) octanoate](https://plantaedb.com/storage/docs/compounds/2023/11/581115-tetramethyl-4-oxo-1018-dioxatetracyclo9700270317octadec-14-en-12-yl-octanoate.jpg "2D Structure of (5,8,11,15-Tetramethyl-4-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl) octanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5358 | 53.58% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | + | 0.7853 | 78.53% |
| P-glycoprotein substrate | + | 0.7066 | 70.66% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.7066 | 70.66% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7142 | 71.42% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.7779 | 77.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.5324 | 53.24% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8512 | 85.12% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6666 | 66.66% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | + | 0.8275 | 82.75% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.5709 | 57.09% |
| Honey bee toxicity | - | 0.7666 | 76.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7242 | 72.42% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 98.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.52% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.62% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.10% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.06% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.83% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.53% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.78% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.39% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.53% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.19% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.39% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.31% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.20% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.46% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.63% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 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 | 73826193 |
| LOTUS | LTS0242287 |
| wikiData | Q104991556 |