5alpha-cholestan-3beta,6alpha,8beta,15alpha,24S-triol
| Internal ID | 006b804f-efd8-4f5e-b909-36b80533d97d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O |
| InChI | InChI=1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1 |
| InChI Key | SOWQHVUKEGVMMG-ZQPKGGOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O5 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEBI:186098 |
| (3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.7259 | 72.59% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4848 | 48.48% |
| OATP2B1 inhibitior | - | 0.5813 | 58.13% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7078 | 70.78% |
| P-glycoprotein inhibitior | - | 0.6325 | 63.25% |
| P-glycoprotein substrate | + | 0.5197 | 51.97% |
| CYP3A4 substrate | + | 0.6866 | 68.66% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | - | 0.8444 | 84.44% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9665 | 96.65% |
| CYP1A2 inhibition | - | 0.8199 | 81.99% |
| CYP2C8 inhibition | - | 0.7935 | 79.35% |
| CYP inhibitory promiscuity | - | 0.8670 | 86.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7248 | 72.48% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | + | 0.5661 | 56.61% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7303 | 73.03% |
| skin sensitisation | - | 0.7435 | 74.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7556 | 75.56% |
| Acute Oral Toxicity (c) | I | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.6708 | 67.08% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | + | 0.6496 | 64.96% |
| PPAR gamma | + | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.7644 | 76.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.02% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.67% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.64% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.20% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.02% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.67% | 98.10% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.65% | 95.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.61% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.34% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.67% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL268 | P43235 | Cathepsin K | 85.71% | 96.85% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.62% | 98.05% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.10% | 83.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.98% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.84% | 99.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.55% | 99.35% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.36% | 96.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.14% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.14% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.86% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.47% | 93.18% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.44% | 93.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.40% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.20% | 96.43% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.11% | 98.33% |
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compound!
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| PubChem | 14680253 |
| LOTUS | LTS0086477 |
| wikiData | Q105257264 |