4-Methylcholestan-3-ol
| Internal ID | 0f3c8011-2003-4abd-b2ff-ba2f2900f463 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3 |
| InChI Key | AMNBDMZNFAQUHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Cholestan-3-ol, 4-methyl-, (3.beta.,4.alpha.,5.alpha.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5340 | 53.40% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.5855 | 58.55% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5469 | 54.69% |
| P-glycoprotein inhibitior | - | 0.5850 | 58.50% |
| P-glycoprotein substrate | + | 0.5168 | 51.68% |
| CYP3A4 substrate | + | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | - | 0.8953 | 89.53% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8644 | 86.44% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6799 | 67.99% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9233 | 92.33% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7722 | 77.22% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | + | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.5342 | 53.42% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 95.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.56% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.50% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.41% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.12% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.66% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.86% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.16% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.81% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.54% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.54% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.66% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.55% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.00% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.93% | 96.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.51% | 99.35% |
| CHEMBL268 | P43235 | Cathepsin K | 83.60% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.02% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.70% | 93.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.65% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.59% | 89.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.06% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 537432 |
| LOTUS | LTS0209052 |
| wikiData | Q104914754 |