Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, gamma-lactone, (1alpha,3beta,22R,25R)-
| Internal ID | 1e30e879-76bd-473b-8508-b78543b36a63 |
| 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 | [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
| SMILES (Canonical) | CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)OC(=O)C)C)C)O)O |
| InChI | InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3/t16-,18-,20-,21+,22+,23+,24+,25-,26+,28+,29+,30-/m1/s1 |
| InChI Key | ODRFODNLKCBNIK-HJGBNWBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.90 |
| 76994-38-2 |
| Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, gamma-lactone, (1alpha,3beta,22R,25R)- |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.43% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.70% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.30% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.04% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.23% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.37% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.06% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.80% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.78% | 96.43% |
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.
| Physalis peruviana |
| PubChem | 163046568 |
| LOTUS | LTS0190046 |
| wikiData | Q105189986 |