Withaperuvin E
Internal ID | efece5ba-6635-462a-9ead-a15aa97750e7 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)O)O)C |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)O)O)C |
InChI | InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3 |
InChI Key | DHNMHYCYRGRLRY-UHFFFAOYSA-N |
Popularity | 5 references in papers |
Molecular Formula | C28H36O8 |
Molecular Weight | 500.60 g/mol |
Exact Mass | 500.24101810 g/mol |
Topological Polar Surface Area (TPSA) | 134.00 Ų |
XlogP | 1.00 |
CHEBI:175839 |
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.01% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.81% | 95.56% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.11% | 93.04% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.57% | 97.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.82% | 96.43% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.69% | 93.56% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.11% | 89.63% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.32% | 100.00% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.88% | 93.03% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.00% | 95.38% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.83% | 91.03% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.41% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.30% | 82.69% |
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.
Physalis peruviana |
PubChem | 85089867 |
LOTUS | LTS0111692 |
wikiData | Q104980437 |