Ergostenone
| Internal ID | 52667731-c97c-4742-ac16-31735c0fa2fe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3R,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-1-en-4-one |
| SMILES (Canonical) | CC(CC(=O)C(C)C(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| InChI | InChI=1S/C28H46O/c1-18(2)20(4)26(29)17-19(3)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h19-25H,1,7-17H2,2-6H3/t19-,20-,21?,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChI Key | MQXIKUBRSBCBNM-DOBIJRDTSA-N |
| Popularity | 6 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 | 9.70 |
| There are no found synonyms. |
| 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 | 98.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.86% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.50% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.89% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.82% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.38% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.96% | 97.93% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.10% | 88.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.57% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.56% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.11% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.86% | 96.47% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.70% | 80.96% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.58% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.81% | 96.33% |
| CHEMBL204 | P00734 | Thrombin | 81.65% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.31% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.62% | 92.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.50% | 95.36% |
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.
| Lathyrus sativus |
| Ruppia maritima |
| PubChem | 129638844 |
| LOTUS | LTS0159032 |
| wikiData | Q104389249 |