(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 43042bd2-eb4a-4cd9-9f54-caf8ab4e4e90 |
| 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-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(CO)(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@@](CO)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C |
| InChI | InChI=1S/C28H42O3/c1-18(2)28(31,17-29)15-10-19(3)23-8-9-24-22-7-6-20-16-21(30)11-13-26(20,4)25(22)12-14-27(23,24)5/h10-11,13,15-16,18-19,22-25,29,31H,6-9,12,14,17H2,1-5H3/b15-10+/t19-,22+,23-,24+,25+,26+,27-,28-/m1/s1 |
| InChI Key | PWVIORKNJDXPGA-NOVGNEFJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a3105d10-85a2-11ee-b70e-f3aa9359faf7.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.39% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.88% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.89% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.32% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.73% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.82% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.27% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.44% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.02% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 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.
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| There are no matching plants. |
| PubChem | 16105166 |
| LOTUS | LTS0093700 |
| wikiData | Q105216020 |