27-O-acetyl-withaferin A
| Internal ID | 47748d75-70cc-41e0-8a8d-a833bed72cbe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(2R)-2-[(1S)-1-[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)COC(=O)C |
| InChI | InChI=1S/C30H40O7/c1-15-12-23(36-27(34)19(15)14-35-17(3)31)16(2)20-6-7-21-18-13-26-30(37-26)25(33)9-8-24(32)29(30,5)22(18)10-11-28(20,21)4/h8-9,16,18,20-23,25-26,33H,6-7,10-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1 |
| InChI Key | ARTYOOFBEGPUAU-NSXHFEBNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.90 |
| CHEMBL2047407 |
| 27-O-Acetylwithaferin A |
| ARTYOOFBEGPUAU-NSXHFEBNSA-N |
| HY-N5046 |
| BDBM50514011 |
| AKOS040760207 |
| FS-7240 |
| CS-0032177 |
| E88748 |
| 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 | 96.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.92% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.00% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.43% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.17% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.84% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.68% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.38% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.25% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
| CHEMBL204 | P00734 | Thrombin | 81.12% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.54% | 91.07% |
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.
| Withania aristata |
| PubChem | 57328756 |
| LOTUS | LTS0102748 |
| wikiData | Q104917567 |