[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-16-[(1S)-1-[(2R,4R,5R)-4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-5-hydroxy-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
| Internal ID | 14f28fdb-7104-4a0a-9a59-677200ff1fc3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-16-[(1S)-1-[(2R,4R,5R)-4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-5-hydroxy-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O11/c1-13(19-11-28(4,36)31(7,37)27(35)42-19)16-8-9-17-22-18(10-21(29(16,17)5)39-14(2)33)30(6)25(40-15(3)34)23-20(41-23)12-32(30,38)26-24(22)43-26/h13,16-26,36-38H,8-12H2,1-7H3/t13-,16+,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,28+,29+,30-,31-,32-/m0/s1 |
| InChI Key | CTRGSVZFNMROOQ-DGUXPEIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O11 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.30401228 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-16-[(1S)-1-[(2R,4R,5R)-4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-5-hydroxy-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cefb1760-86f0-11ee-80fb-19b558d9c089.jpg "2D Structure of [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-16-[(1S)-1-[(2R,4R,5R)-4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-5-hydroxy-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate")
| 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 | 97.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.55% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.33% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.73% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.23% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.60% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.07% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.42% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.89% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.82% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.56% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.24% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
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.
| Tacca plantaginea |
| PubChem | 16079922 |
| LOTUS | LTS0121692 |
| wikiData | Q104970008 |