4alpha-Methyl-5alpha-cholest-8(14)-en-3beta-ol
| Internal ID | 4c3fcc3f-3e38-4dae-ad9f-fe2358d053eb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)CCCC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCCC(C)C |
| InChI | InChI=1S/C28H48O/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/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,25+,26+,27-,28+/m1/s1 |
| InChI Key | UIPYFONRKZTOIY-GQZGFCDBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 62014-96-4 |
| (3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 4-METHYL-CHOLEST-8(14)-EN-3-OL |
| SCHEMBL1031915 |
| CHEBI:71581 |
| UIPYFONRKZTOIY-GQZGFCDBSA-N |
| Cholest-8(14)-en-3-ol, 4-methyl-, (3.beta.,4.alpha.,5.alpha.)- |
| 4-Methylcholest-8(14)-en-3-ol # |
| Q27139729 |
| (3beta,4alpha,5alpha)-4-methylcholest-8(14)-en-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6700 | 67.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 0.7316 | 73.16% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7679 | 76.79% |
| P-glycoprotein inhibitior | - | 0.5089 | 50.89% |
| P-glycoprotein substrate | - | 0.5104 | 51.04% |
| CYP3A4 substrate | + | 0.6557 | 65.57% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.8020 | 80.20% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9322 | 93.22% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.7865 | 78.65% |
| Thyroid receptor binding | + | 0.6899 | 68.99% |
| Glucocorticoid receptor binding | + | 0.8324 | 83.24% |
| Aromatase binding | - | 0.4852 | 48.52% |
| PPAR gamma | - | 0.5443 | 54.43% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.69% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.72% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.08% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.30% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.82% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.70% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.25% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.89% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.55% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.87% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.74% | 97.93% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.17% | 93.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.79% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23621393 |
| LOTUS | LTS0005420 |
| wikiData | Q27139729 |