Ox bile extract
| Internal ID | 0519861a-740f-43b2-9a8f-815febf97465 |
| 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 | 4-(3,7,12-trihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) |
| InChI Key | BHQCQFFYRZLCQQ-UHFFFAOYSA-N |
| Popularity | 180 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| GALL |
| 3,7,12-Trihydroxycholan-24-oic acid |
| 4-(3,7,12-trihydroxy-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 |
| cholic acid-24-13c |
| Bile acid |
| (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid |
| 3338-16-7 |
| Choleinsaure |
| NSC657947 |
| Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- |
| 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 | - | 0.7829 | 78.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7746 | 77.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3306 | 33.06% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7546 | 75.46% |
| P-glycoprotein inhibitior | + | 0.7074 | 70.74% |
| P-glycoprotein substrate | - | 0.5792 | 57.92% |
| CYP3A4 substrate | + | 0.7532 | 75.32% |
| 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 | - | 0.7226 | 72.26% |
| 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 | - | 0.9008 | 90.08% |
| Skin irritation | + | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5093 | 50.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6595 | 65.95% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5260 | 52.60% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.7739 | 77.39% |
| Estrogen receptor binding | - | 0.6493 | 64.93% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | + | 0.6718 | 67.18% |
| Glucocorticoid receptor binding | + | 0.8468 | 84.68% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.5961 | 59.61% |
| Honey bee toxicity | - | 0.7942 | 79.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 97.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.89% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.28% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.17% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.29% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.93% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.25% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.64% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.86% | 96.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.49% | 99.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.18% | 95.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.11% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.03% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.28% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.59% | 90.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.26% | 97.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.56% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.32% | 98.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.08% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.05% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.95% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.79% | 96.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.38% | 92.78% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.83% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 303 |
| LOTUS | LTS0229405 |
| wikiData | Q104936170 |