[(1R,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-acetyloxy-5-hydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
| Internal ID | 6debc20f-2893-4236-9977-a1eeb32ffa5b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1R,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-acetyloxy-5-hydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-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/C32H42O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-18,20-28,33,38H,7-11H2,1-6H3/t13-,17+,18+,20-,21+,22+,23-,24+,25+,26+,27+,28+,30-,31+,32+/m1/s1 |
| InChI Key | CMZIMZKSFDNMFM-JQMXVKNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O11 |
| Molecular Weight | 602.70 g/mol |
| Exact Mass | 602.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-acetyloxy-5-hydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/48c13bc0-859d-11ee-a8d2-b506e0024538.jpg "2D Structure of [(1R,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-acetyloxy-5-hydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.09% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.62% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.80% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.44% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.43% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.63% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.41% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.75% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.69% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.46% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.30% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.21% | 89.50% |
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.
| Tacca plantaginea |
| PubChem | 162977673 |
| LOTUS | LTS0127238 |
| wikiData | Q104965457 |