24-Ethyl-cholest-7-ene-3,5,6-triol
| Internal ID | 5bedd7f3-a133-4ac7-8a48-76b9aa96ea03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C |
| SMILES (Isomeric) | CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(C4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C |
| InChI | InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h16,18-21,23-26,30-32H,7-15,17H2,1-6H3/t19-,20?,21+,23-,24+,25+,26?,27-,28-,29?/m1/s1 |
| InChI Key | OZIAZQBXQMKSLA-XMWGPCPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H50O3 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 24-ethyl-cholest-7-ene-3,5,6-triol |
| BDBM50176470 |
| PD180258 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5478 | 54.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5151 | 51.51% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8062 | 80.62% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6697 | 66.97% |
| P-glycoprotein inhibitior | - | 0.6357 | 63.57% |
| P-glycoprotein substrate | + | 0.6189 | 61.89% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8099 | 80.99% |
| CYP2C9 inhibition | - | 0.8150 | 81.50% |
| CYP2C19 inhibition | - | 0.6724 | 67.24% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.9032 | 90.32% |
| CYP2C8 inhibition | - | 0.7656 | 76.56% |
| CYP inhibitory promiscuity | - | 0.6454 | 64.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6210 | 62.10% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | + | 0.5298 | 52.98% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.6832 | 68.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5524 | 55.24% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5456 | 54.56% |
| skin sensitisation | - | 0.7250 | 72.50% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9171 | 91.71% |
| Acute Oral Toxicity (c) | I | 0.4209 | 42.09% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | + | 0.6869 | 68.69% |
| Thyroid receptor binding | + | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | - | 0.4837 | 48.37% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.54% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.65% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.99% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 90.95% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.91% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.22% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.59% | 99.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.19% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.12% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.22% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44407137 |
| LOTUS | LTS0217101 |
| wikiData | Q105203816 |