(2S)-2-[[8-[[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
| Internal ID | 841d0c47-cb76-4aed-8c05-5c2b2882441d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-2-[[8-[[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H55N3O9/c1-37-16-14-30-31(39(37,49)18-15-29(37)25-9-12-34(45)50-22-25)11-10-26-19-28(13-17-38(26,30)23-43)51-35(46)8-6-4-3-5-7-33(44)41-32(36(47)48)20-27-21-42(2)24-40-27/h9,12,21-22,24,26,28-32,43,49H,3-8,10-11,13-20,23H2,1-2H3,(H,41,44)(H,47,48)/t26-,28+,29-,30+,31-,32+,37-,38-,39+/m1/s1 |
| InChI Key | DRFIGWOPALMIBP-PEHYSWGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H55N3O9 |
| Molecular Weight | 709.90 g/mol |
| Exact Mass | 709.39383034 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[8-[[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d0034470-8698-11ee-9b8e-bd8f1c729ce4.jpg "2D Structure of (2S)-2-[[8-[[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid")
| 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 | 99.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.64% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.64% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.12% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.83% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.79% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.06% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.99% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.80% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.65% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.90% | 85.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.14% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.57% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.64% | 93.04% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.61% | 89.44% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.48% | 97.50% |
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 | 162954641 |
| LOTUS | LTS0229381 |
| wikiData | Q104987365 |