(3S,5S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | f2a90aa2-f890-4fb3-b2a7-e7b9c03b53cc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19+,21-,22-,23+,24-,26+,27-/m1/s1 |
| InChI Key | AVFLDWQHIWZEHL-PACNISQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1d71b4e0-8813-11ee-834a-63a5e61d3e5e.jpg "2D Structure of (3S,5S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.31% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.34% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.09% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.91% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.84% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.80% | 92.88% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.56% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.24% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.36% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 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.
| Peniocereus greggii |
| PubChem | 162901492 |
| LOTUS | LTS0130940 |
| wikiData | Q104919454 |