Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-
| Internal ID | 54393c12-d6ae-4778-972f-429b01bfd28e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 4-(3,12-dihydroxy-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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) |
| InChI Key | KXGVEGMKQFWNSR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)- |
| 30635-00-8 |
| 3,12-Dihydroxycholan-24-oic acid |
| SCHEMBL2735036 |
| DTXSID30274393 |
| DTXSID70859123 |
| KXGVEGMKQFWNSR-UHFFFAOYSA-N |
| BCP15620 |
| NSC224323 |
| AKOS002391126 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.7475 | 74.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7746 | 77.46% |
| OATP2B1 inhibitior | - | 0.6371 | 63.71% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein substrate | + | 0.5241 | 52.41% |
| CYP3A4 substrate | + | 0.7278 | 72.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.9456 | 94.56% |
| CYP2C19 inhibition | - | 0.9707 | 97.07% |
| CYP2D6 inhibition | - | 0.9781 | 97.81% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7446 | 74.46% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.7677 | 76.77% |
| Skin irritation | + | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5168 | 51.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6369 | 63.69% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8940 | 89.40% |
| Acute Oral Toxicity (c) | III | 0.7739 | 77.39% |
| Estrogen receptor binding | - | 0.5182 | 51.82% |
| Androgen receptor binding | + | 0.7529 | 75.29% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | + | 0.8970 | 89.70% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.71% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.24% | 98.10% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.85% | 95.88% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.50% | 98.77% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.94% | 97.86% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.72% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.31% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.24% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.21% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.04% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.03% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.78% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.69% | 91.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.54% | 96.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.51% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.22% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.65% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.14% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.07% | 97.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.35% | 94.62% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.74% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.73% | 94.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.33% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2987 |
| LOTUS | LTS0215884 |
| wikiData | Q82003759 |