(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
| Internal ID | 5dd73882-c9f0-4b55-b9e8-6107ed74b6d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1 |
| InChI Key | MQCRZQOWPNHCIA-FTVWZDDESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/35f80e50-85fb-11ee-8111-43dc402b3011.jpg "2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-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 | 97.77% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.75% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.49% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.92% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.61% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.30% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.31% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 53381437 |
| LOTUS | LTS0218120 |
| wikiData | Q105169894 |