2alpha,3beta-Dihydroxy-5-pregnen-16-one
| Internal ID | 1187d340-7a14-43cc-9a96-26b31be28ad7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (2R,3R,8S,9S,10R,13S,14S,17R)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CCC1C(=O)CC2C1(CCC3C2CC=C4C3(CC(C(C4)O)O)C)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C |
| InChI | InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h5,13-16,18-19,23-24H,4,6-11H2,1-3H3/t13-,14+,15+,16+,18-,19-,20-,21+/m1/s1 |
| InChI Key | YTQZNHMIWHSKRR-CRNNROHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.10 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.64% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.07% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.98% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.76% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.05% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 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.
To see more specific details click the taxa you are interested in.
| Dysoxylum cumingianum |
| PubChem | 44191680 |
| LOTUS | LTS0196552 |
| wikiData | Q105361876 |