(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | fa5e04d4-15b4-4a69-b7bf-5e457f15fcbe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1 |
| InChI Key | STCDFEAJLQERQV-JUQHDLOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47NO3 |
| Molecular Weight | 445.70 g/mol |
| Exact Mass | 445.35559436 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3675f630-8743-11ee-8a5a-dd6a02c53d20.jpg "2D Structure of (3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol")
| 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 | 99.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.91% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.29% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.84% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.62% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.52% | 95.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.35% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 91.15% | 98.46% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.71% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.84% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.10% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.95% | 96.77% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.45% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.69% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.71% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.38% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.63% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.26% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.91% | 96.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.81% | 99.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 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 | 162884845 |
| LOTUS | LTS0204242 |
| wikiData | Q105260145 |