Ergost-4-en-3-one
| Internal ID | 8e3ecddf-f07b-497f-ad4f-14715ac9a906 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | C[C@H](CCC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C28H46O/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/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChI Key | QQIOPZFVTIHASB-SRGSQMPJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| 24-Methylcholest-4-en-3-one |
| SCHEMBL6135833 |
| 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 | 97.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.37% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.87% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.46% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.42% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.77% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.74% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.41% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.07% | 93.99% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.27% | 80.96% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.47% | 85.30% |
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.
| Cannabis sativa |
| Pellia epiphylla |
| Tillandsia recurvata |
| PubChem | 14537344 |
| LOTUS | LTS0207001 |
| wikiData | Q104917745 |