Ergosta-2,24-dien-26-oic acid, 12,22-epoxy-5,6,12,17,23-pentahydroxy-1-oxo-, gamma-lactone, (5alpha,6beta,12alpha,17alpha,22R,23S)-
| Internal ID | f3dd4513-8428-43e7-94dc-7bf01b91e6d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4R,5R,10R,11S,13S,15R,16R,17R,20S)-15-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-4,5,13,17-tetrahydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| SMILES (Canonical) | CC1C(OC2(CC3C(CC(C4(C3(C(=O)C=CC4)C)O)O)C5C2(C1(CC5)O)C)O)C6C(=C(C(=O)O6)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@]2(C[C@H]3[C@@H](C[C@H]([C@@]4([C@@]3(C(=O)C=CC4)C)O)O)[C@H]5[C@]2([C@]1(CC5)O)C)O)[C@@H]6C(=C(C(=O)O6)C)C |
| InChI | InChI=1S/C28H38O8/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-20(30)27(33)9-6-7-19(29)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-18,20-22,30,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,22-,24+,25+,26-,27+,28+/m1/s1 |
| InChI Key | GWBUBPCRQXECKY-DKSYSQLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.00 |
| 135293-19-5 |
| Ergosta-2,24-dien-26-oic acid, 12,22-epoxy-5,6,12,17,23-pentahydroxy-1-oxo-, gamma-lactone, (5alpha,6beta,12alpha,17alpha,22R,23S)- |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.05% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.32% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.17% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.96% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.65% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.29% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.90% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
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.
| Jaborosa araucana |
| Jaborosa laciniata |
| Jaborosa leucotricha |
| PubChem | 101712267 |
| LOTUS | LTS0068431 |
| wikiData | Q105022149 |