17alpha-hydroxywithaferin A
| Internal ID | 05107419-b32a-4bc0-90a9-edaa4c1831b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[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)O)CO |
| InChI | InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 |
| InChI Key | HLZVPWRVYKJCMY-ZHLLBWASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.20 |
| CHEMBL2047414 |
| CHEBI:193027 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.03% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.10% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.59% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.03% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.55% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.75% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.00% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.22% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.21% | 90.71% |
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 |
| Withania somnifera |
| PubChem | 12147447 |
| LOTUS | LTS0136716 |
| wikiData | Q104888960 |