[(1R,3S,5S,6S,7R,8R,9R,11R,12R,15S,17S)-1,9,12,15-tetramethyl-4,14,18-trioxapentacyclo[15.1.1.03,7.05,15.06,11]nonadecan-8-yl] acetate
| Internal ID | ffaf60d0-4b9c-44a9-9e24-5a23fa1c1251 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,3S,5S,6S,7R,8R,9R,11R,12R,15S,17S)-1,9,12,15-tetramethyl-4,14,18-trioxapentacyclo[15.1.1.03,7.05,15.06,11]nonadecan-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-11-6-15-12(2)10-24-22(5)8-14-7-21(4,27-14)9-16-18(17(15)20(22)26-16)19(11)25-13(3)23/h11-12,14-20H,6-10H2,1-5H3/t11-,12+,14+,15-,16+,17+,18+,19-,20+,21-,22+/m1/s1 |
| InChI Key | CJRLRYVTBMXDST-REUPZPRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,6S,7R,8R,9R,11R,12R,15S,17S)-1,9,12,15-tetramethyl-4,14,18-trioxapentacyclo[15.1.1.03,7.05,15.06,11]nonadecan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9cdab3b0-863c-11ee-898e-e5866fb466f3.jpg "2D Structure of [(1R,3S,5S,6S,7R,8R,9R,11R,12R,15S,17S)-1,9,12,15-tetramethyl-4,14,18-trioxapentacyclo[15.1.1.03,7.05,15.06,11]nonadecan-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.5255 | 52.55% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5882 | 58.82% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5540 | 55.40% |
| P-glycoprotein inhibitior | - | 0.5778 | 57.78% |
| P-glycoprotein substrate | - | 0.6216 | 62.16% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8073 | 80.73% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.7509 | 75.09% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5174 | 51.74% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5255 | 52.55% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5319 | 53.19% |
| Acute Oral Toxicity (c) | III | 0.4960 | 49.60% |
| Estrogen receptor binding | + | 0.7575 | 75.75% |
| Androgen receptor binding | + | 0.6024 | 60.24% |
| Thyroid receptor binding | + | 0.6979 | 69.79% |
| Glucocorticoid receptor binding | + | 0.6049 | 60.49% |
| Aromatase binding | + | 0.7262 | 72.62% |
| PPAR gamma | + | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.5670 | 56.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.07% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.84% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.52% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.07% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.21% | 94.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.79% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.33% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.53% | 85.31% |
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 | 162904712 |
| LOTUS | LTS0258162 |
| wikiData | Q104961567 |