15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Internal ID | 80a3008a-3f63-4d01-8ff1-5eb529457651 |
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)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)C)C)C |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)C)C)C |
InChI | InChI=1S/C29H40O4/c1-15-14-21(32-26(31)16(15)2)17(3)18-9-10-19-23-20(11-13-27(18,19)4)29(6)22(30)8-7-12-28(29,5)25-24(23)33-25/h7-8,17-21,23-25H,9-14H2,1-6H3 |
InChI Key | YQOZLXLHUHCYAC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H40O4 |
Molecular Weight | 452.60 g/mol |
Exact Mass | 452.29265975 g/mol |
Topological Polar Surface Area (TPSA) | 55.90 Ų |
XlogP | 6.10 |
There are no found synonyms. |
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 | 95.35% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.75% | 97.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.80% | 93.04% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.03% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.43% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.43% | 94.45% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.66% | 93.40% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.23% | 90.08% |
CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.91% | 83.10% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.78% | 85.31% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 96.09% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.09% | 86.00% |
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.
Mandragora officinarum |
PubChem | 162916045 |
LOTUS | LTS0239901 |
wikiData | Q105352424 |