20-Methyl-5-pregnen-3beta-ol
| Internal ID | 8c19b79f-adfa-42a3-9c9b-8a301c179c60 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h5,14,16-20,23H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1 |
| InChI Key | COSKITFSCAETCX-BIBIXIOVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H36O |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.276615768 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 1042-59-7 |
| Guneribol |
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 20-Methyl-5-pregnen-3beta-ol |
| 23,24-Dinor-5-cholen-3-ol |
| 20-methylpregn-5-en-3 beta-ol |
| 23,24-Dinorchol-5-en-3beta-ol |
| 20-Methylpregn-5-en-3-ol |
| DTXSID90908864 |
| Pregn-5-en-3-ol, 20-methyl-, (3beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7294 | 72.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4653 | 46.53% |
| P-glycoprotein inhibitior | - | 0.7028 | 70.28% |
| P-glycoprotein substrate | + | 0.6383 | 63.83% |
| CYP3A4 substrate | + | 0.7063 | 70.63% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8844 | 88.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6119 | 61.19% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7702 | 77.02% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8492 | 84.92% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8579 | 85.79% |
| Androgen receptor binding | + | 0.8142 | 81.42% |
| Thyroid receptor binding | + | 0.7279 | 72.79% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | - | 0.4901 | 49.01% |
| PPAR gamma | - | 0.6968 | 69.68% |
| Honey bee toxicity | - | 0.7281 | 72.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 96.48% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.50% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.06% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.94% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.91% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.20% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.99% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.50% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.71% | 98.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.07% | 82.69% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.62% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 150873 |
| LOTUS | LTS0048905 |
| wikiData | Q82878358 |