Cholest-5-ene-3,25-diol
| Internal ID | 5ab17d0a-43a7-4707-8be3-d21c3efc662c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-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/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3 |
| InChI Key | INBGSXNNRGWLJU-UHFFFAOYSA-N |
| Popularity | 32 references in papers |
| Molecular Formula | C27H46O2 |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| MFCD00057815 |
| SCHEMBL14391835 |
| DTXSID50859702 |
| (3S,8S,9S,10R,13R,14S,17R)-17-[(R)-6-Hydroxy-6-methyl-2-heptyl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| LS-15220 |
| PD024985 |
| SY074156 |
| FT-0669471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5108 | 51.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.5903 | 59.03% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8359 | 83.59% |
| P-glycoprotein inhibitior | - | 0.5725 | 57.25% |
| P-glycoprotein substrate | + | 0.8583 | 85.83% |
| CYP3A4 substrate | + | 0.7434 | 74.34% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.4538 | 45.38% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6501 | 65.01% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.9090 | 90.90% |
| Androgen receptor binding | + | 0.7975 | 79.75% |
| Thyroid receptor binding | + | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.8336 | 83.36% |
| Aromatase binding | + | 0.5498 | 54.98% |
| PPAR gamma | + | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL402 | P04035 | HMG-CoA reductase |
630 nM |
EC50 |
via Super-PRED
|
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 |
10.9 nM |
Kd |
via Super-PRED
|
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma |
20 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.68% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.90% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.80% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.60% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.24% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.74% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.50% | 89.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.21% | 93.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.89% | 98.10% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.61% | 97.63% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.07% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.52% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.03% | 86.33% |
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| PubChem | 548178 |
| LOTUS | LTS0053909 |
| wikiData | Q105116064 |