5beta-Cholan-24-oic acid,12alpha-diol, sodium salt
| Internal ID | 32e8524e-a097-4e46-9fc4-c74eb3b4d0ef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | sodium;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na+] |
| SMILES (Isomeric) | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+] |
| InChI | InChI=1S/C24H40O3.Na/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;/h15-21,25H,4-14H2,1-3H3,(H,26,27);/q;+1/t15-,16-,17-,18+,19-,20+,21+,23+,24-;/m1./s1 |
| InChI Key | AECTYFQKWPXOSR-DGMAEHPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40NaO3+ |
| Molecular Weight | 399.60 g/mol |
| Exact Mass | 399.28751442 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 5.beta.-Cholan-24-oic acid,12.alpha.-diol, sodium salt |
| (3.ALPHA.,12.ALPHA.)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, SODIUM SALT |
| Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, sodium salt |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.5908 | 59.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 0.6025 | 60.25% |
| OATP1B1 inhibitior | - | 0.7764 | 77.64% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8329 | 83.29% |
| P-glycoprotein inhibitior | + | 0.8036 | 80.36% |
| P-glycoprotein substrate | - | 0.6200 | 62.00% |
| CYP3A4 substrate | + | 0.7551 | 75.51% |
| CYP2C9 substrate | - | 0.6466 | 64.66% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.8942 | 89.42% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.9172 | 91.72% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.8631 | 86.31% |
| CYP2C8 inhibition | - | 0.8664 | 86.64% |
| CYP inhibitory promiscuity | - | 0.9460 | 94.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6765 | 67.65% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8462 | 84.62% |
| Skin irritation | + | 0.5480 | 54.80% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5863 | 58.63% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8062 | 80.62% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8928 | 89.28% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | + | 0.5563 | 55.63% |
| Androgen receptor binding | + | 0.7988 | 79.88% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.9238 | 92.38% |
| Aromatase binding | + | 0.7161 | 71.61% |
| PPAR gamma | + | 0.6102 | 61.02% |
| Honey bee toxicity | - | 0.7781 | 77.81% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 98.08% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.58% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.60% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.02% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.04% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.98% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.38% | 85.31% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.31% | 98.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.03% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.65% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.54% | 96.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.90% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.70% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.58% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.83% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.74% | 94.45% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.61% | 97.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.83% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.29% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.66% | 100.00% |
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