(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | b850df35-8e7d-432d-9d80-55cb2bcb8fdb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-27,31-32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1 |
| InChI Key | YTGCCQGBDYUNGG-AHAGOICXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0e6d2bb0-8735-11ee-ad83-8fc99b707d36.jpg "2D Structure of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.94% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.04% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.99% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.79% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.68% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.67% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.41% | 85.31% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.17% | 85.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.04% | 96.47% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.37% | 95.88% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.22% | 97.05% |
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 | 11091503 |
| LOTUS | LTS0067339 |
| wikiData | Q105361387 |