Ergosta-5,22-dien-3-ol, acetate, (3beta,22E)-
| Internal ID | 437f36bc-51b4-4158-b5a9-335ad2ec4799 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24-28H,11-18H2,1-7H3/b9-8+/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChI Key | YAXRKAKOIWXVHL-VPSXCIANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.60 |
| 2458-53-9 |
| Acetic acid (22E)-ergosta-5,22-dien-3beta-yl ester |
| DTXSID101016435 |
| Ergosta-5,22-dien-3-ol, acetate, (3beta,22E)- |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.67% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.26% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.01% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.34% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.96% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.25% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.82% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.51% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
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.
| Baccharoides anthelmintica |
| Cajanus cajan |
| Zea mays |
| PubChem | 13889457 |
| LOTUS | LTS0173928 |
| wikiData | Q105345669 |