[(1R,4R,7S,8S,9R,11S,12S)-7-ethoxy-12-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
| Internal ID | 5b54859a-cb05-4e74-8fb3-03dcc82fe4e0 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(1R,4R,7S,8S,9R,11S,12S)-7-ethoxy-12-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| SMILES (Canonical) | CCOC1C2C(CC(C3C2(C(CC3(C)C)(CO1)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CCO[C@@H]1[C@H]2[C@@H](C[C@@H]([C@@H]3[C@]2([C@](CC3(C)C)(CO1)C)O)OC(=O)C)C |
| InChI | InChI=1S/C19H32O5/c1-7-22-16-14-11(2)8-13(24-12(3)20)15-17(4,5)9-18(6,10-23-16)19(14,15)21/h11,13-16,21H,7-10H2,1-6H3/t11-,13+,14-,15+,16+,18-,19-/m1/s1 |
| InChI Key | WHUXVDLUTVAUME-VPCUOFJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O5 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,7S,8S,9R,11S,12S)-7-ethoxy-12-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f8fc0740-8730-11ee-959f-5d13096497b6.jpg "2D Structure of [(1R,4R,7S,8S,9R,11S,12S)-7-ethoxy-12-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | + | 0.7030 | 70.30% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6643 | 66.43% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5562 | 55.62% |
| P-glycoprotein inhibitior | - | 0.7099 | 70.99% |
| P-glycoprotein substrate | - | 0.6144 | 61.44% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.9138 | 91.38% |
| CYP2C9 inhibition | - | 0.5321 | 53.21% |
| CYP2C19 inhibition | + | 0.5129 | 51.29% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.7911 | 79.11% |
| CYP2C8 inhibition | - | 0.6024 | 60.24% |
| CYP inhibitory promiscuity | - | 0.7950 | 79.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8347 | 83.47% |
| Skin irritation | - | 0.8173 | 81.73% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8619 | 86.19% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8064 | 80.64% |
| Acute Oral Toxicity (c) | III | 0.4646 | 46.46% |
| Estrogen receptor binding | + | 0.8605 | 86.05% |
| Androgen receptor binding | + | 0.5779 | 57.79% |
| Thyroid receptor binding | + | 0.7375 | 73.75% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.5181 | 51.81% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.7505 | 75.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9076 | 90.76% |
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 | 97.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.77% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.30% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.28% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.87% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.74% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.46% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.74% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.29% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.19% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.60% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.03% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.85% | 95.71% |
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 | 163047717 |
| LOTUS | LTS0142120 |
| wikiData | Q105305898 |