[(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
| Internal ID | 568a095f-2b64-491b-b38b-1b5b38780739 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | [(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-19(17)26-18(15)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3/b14-11-/t15-,17+,18-,19-,21-/m1/s1 |
| InChI Key | GXSYTMVMFKTOPV-HLKZTIIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d7255c0-8690-11ee-b739-5bfa3358c80a.jpg "2D Structure of [(1S,5R,6S,8R)-3-oxo-8-[(1Z)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.5429 | 54.29% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7895 | 78.95% |
| OATP1B3 inhibitior | - | 0.3468 | 34.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5280 | 52.80% |
| P-glycoprotein inhibitior | - | 0.5459 | 54.59% |
| P-glycoprotein substrate | - | 0.7613 | 76.13% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.7695 | 76.95% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.7555 | 75.55% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.7556 | 75.56% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.8250 | 82.50% |
| Skin irritation | - | 0.6082 | 60.82% |
| Skin corrosion | - | 0.9014 | 90.14% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3875 | 38.75% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6041 | 60.41% |
| skin sensitisation | - | 0.7309 | 73.09% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.6780 | 67.80% |
| Androgen receptor binding | + | 0.6488 | 64.88% |
| Thyroid receptor binding | + | 0.6149 | 61.49% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.7321 | 73.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.39% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.99% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.58% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.64% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162900656 |
| LOTUS | LTS0223399 |
| wikiData | Q105023372 |