17-(1,5-Dimethylhexyl)-10,13-dimethylhexadecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | 3979e047-9d38-4e2e-ae4a-870ed9ff3176 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3 |
| InChI Key | YMMFNKXZULYSOQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H48O3 |
| Molecular Weight | 420.70 g/mol |
| Exact Mass | 420.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Cholestane-3,5,6-triol |
| 35089-25-9 |
| Cholestane-3,5,6-triol # |
| cholestan-3beta,5alpha,6beta-triol |
| SCHEMBL14490136 |
| 3??5??6?-Trihydroxycholestane |
| YMMFNKXZULYSOQ-UHFFFAOYSA-N |
| LS-15222 |
| 3-beta-5-alpha-6-beta-trihydroxycholestan |
| FT-0675560 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 17-(1,5-Dimethylhexyl)-10,13-dimethylhexadecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cholestane-356-triol.jpg "2D Structure of 17-(1,5-Dimethylhexyl)-10,13-dimethylhexadecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5435 | 54.35% |
| OATP2B1 inhibitior | - | 0.5818 | 58.18% |
| OATP1B1 inhibitior | + | 0.9166 | 91.66% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5128 | 51.28% |
| P-glycoprotein inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein substrate | + | 0.6407 | 64.07% |
| CYP3A4 substrate | + | 0.7377 | 73.77% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.8013 | 80.13% |
| CYP2C19 inhibition | - | 0.7450 | 74.50% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.6606 | 66.06% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6867 | 68.67% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | + | 0.5337 | 53.37% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | + | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4635 | 46.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5702 | 57.02% |
| skin sensitisation | - | 0.7102 | 71.02% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8762 | 87.62% |
| Acute Oral Toxicity (c) | III | 0.4031 | 40.31% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.8068 | 80.68% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.7982 | 79.82% |
| Aromatase binding | + | 0.6443 | 64.43% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7700 | 77.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 97.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.51% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.18% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.84% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.34% | 90.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.46% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.92% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.61% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.42% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.06% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.95% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.75% | 98.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.09% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.69% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.62% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.59% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.39% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.20% | 98.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.19% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.83% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.65% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.26% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.25% | 89.05% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.43% | 94.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.72% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.67% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.08% | 97.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.83% | 95.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.53% | 98.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.21% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.09% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 537036 |
| LOTUS | LTS0184200 |
| wikiData | Q105350612 |