5-[[17-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 35b89435-50d4-43d5-8863-f9328c5b8b2c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5-[[17-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H56O9/c1-19(14-26-20(2)21(3)32(43)45-26)22-10-13-36(8)24-15-25(38)31-33(4,5)28(46-30(42)18-34(6,44)17-29(40)41)11-12-35(31,7)23(24)16-27(39)37(22,36)9/h19,22,25-28,31,38-39,44H,10-18H2,1-9H3,(H,40,41) |
| InChI Key | NBCPQLQTQKPUNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O9 |
| Molecular Weight | 644.80 g/mol |
| Exact Mass | 644.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 5-[[17-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/031c5400-85e6-11ee-93a0-0d3f656930ef.jpg "2D Structure of 5-[[17-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.98% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.26% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.15% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.13% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.01% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.26% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.82% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.82% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.31% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.64% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.35% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
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 | 162815047 |
| LOTUS | LTS0085803 |
| wikiData | Q104172245 |