Ergosta-4,6,22-trien-3-one
| Internal ID | 1e11b1fd-e3d0-4224-9270-cce6e3cf6c23 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)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]2C=CC4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,23-26H,11-16H2,1-6H3/b8-7+/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | LJNASASDNLCNOS-ADBSWBDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.80 |
| Ergosta-4,6,22-trien-3-one |
| (22E)-Ergosta-4,6,22-trien-3-one |
| LJNASASDNLCNOS-ADBSWBDJSA-N |
| (22E)-Ergosta-4,6,22-trien-3-one # |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.86% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.31% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.36% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.18% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.55% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.11% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.75% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.04% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.73% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.15% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10938094 |
| LOTUS | LTS0194149 |
| wikiData | Q105152664 |