(20r,24s)-3beta,6beta,24-Trihydroxy-5alpha-cholestan-15-one
| Internal ID | dabfbac6-57ea-4348-a0ec-2a3b7ae3f2fa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5S,6R,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,23-,25-,26-,27-/m1/s1 |
| InChI Key | FHNDIJNVQICWKQ-DRZMIKITSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.5350 | 53.50% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7939 | 79.39% |
| OATP2B1 inhibitior | - | 0.5839 | 58.39% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6356 | 63.56% |
| P-glycoprotein inhibitior | - | 0.5664 | 56.64% |
| P-glycoprotein substrate | + | 0.5265 | 52.65% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 0.8408 | 84.08% |
| CYP2D6 substrate | - | 0.7400 | 74.00% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | - | 0.9533 | 95.33% |
| CYP2D6 inhibition | - | 0.9747 | 97.47% |
| CYP1A2 inhibition | - | 0.8949 | 89.49% |
| CYP2C8 inhibition | - | 0.8407 | 84.07% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7515 | 75.15% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9616 | 96.16% |
| Skin irritation | + | 0.6667 | 66.67% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.7259 | 72.59% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5045 | 50.45% |
| skin sensitisation | - | 0.6917 | 69.17% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | III | 0.7440 | 74.40% |
| Estrogen receptor binding | + | 0.7484 | 74.84% |
| Androgen receptor binding | + | 0.7728 | 77.28% |
| Thyroid receptor binding | + | 0.6134 | 61.34% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | + | 0.5726 | 57.26% |
| PPAR gamma | - | 0.5076 | 50.76% |
| Honey bee toxicity | - | 0.7444 | 74.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.16% | 95.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.64% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.27% | 95.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.17% | 98.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.15% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12070209 |
| LOTUS | LTS0044631 |
| wikiData | Q104995354 |