Chethoxyrol
| Internal ID | f27a9c25-723b-4461-875e-c7fd0ef0a00d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters > Cholesteryl esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethoxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O3/c1-7-33-20-29(32)34-24-15-17-30(5)23(19-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h11,21-22,24-28H,7-10,12-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1 |
| InChI Key | BCHGTUTUDPRCDT-GTPODGLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 7.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| Chethoxyrol |
| Cholest-5-en-3-yl ethoxyacetate |
| DTXSID70970903 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6068 | 60.68% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7180 | 71.80% |
| OATP2B1 inhibitior | - | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9589 | 95.89% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.6895 | 68.95% |
| CYP3A4 substrate | + | 0.7519 | 75.19% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.8751 | 87.51% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.6495 | 64.95% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.9438 | 94.38% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7564 | 75.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.7167 | 71.67% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3762 | 37.62% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5387 | 53.87% |
| skin sensitisation | - | 0.7189 | 71.89% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6941 | 69.41% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | + | 0.7919 | 79.19% |
| Androgen receptor binding | + | 0.6903 | 69.03% |
| Thyroid receptor binding | - | 0.6000 | 60.00% |
| Glucocorticoid receptor binding | + | 0.7428 | 74.28% |
| Aromatase binding | - | 0.4874 | 48.74% |
| PPAR gamma | + | 0.5618 | 56.18% |
| Honey bee toxicity | - | 0.7940 | 79.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5095 | 50.95% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.02% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.23% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.40% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.61% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.44% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.35% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.21% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.91% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.69% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.10% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.71% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.52% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.25% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.90% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.38% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.14% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.13% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 185808 |
| LOTUS | LTS0208855 |
| wikiData | Q82954219 |