5beta-Cholanic acid-3alpha,7alpha,12alpha-triol ethyl ester
| Internal ID | 6ffbedf3-7267-4a40-8d66-a5ce5e25aaf7 |
| 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 | ethyl 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)pentanoate |
| SMILES (Canonical) | CCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3 |
| InChI Key | FPDXMWHJGOCDQJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H44O5 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.30 |
| ETHYL 3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDROXY-5-BETA-CHOLAN-24-OATE |
| (3,7,12-TRI-HO-10,13-DI-ME-CYCLOPENTA(A)PHENANTHREN-YL)-PENTANOIC ACID ET ESTER |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.41% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.47% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.44% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.32% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.37% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.65% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.29% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.37% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.59% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.08% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.05% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.82% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.70% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.27% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.25% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.54% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.43% | 92.50% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.92% | 89.92% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.56% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.20% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.79% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.57% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.52% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.44% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.28% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.99% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.74% | 86.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.31% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Podophyllum hexandrum |
| PubChem | 536919 |
| LOTUS | LTS0249111 |
| wikiData | Q105105397 |