15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one
| Internal ID | ebdd9764-66d6-4233-a3d0-ccd959a9f022 |
| 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]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)CC(C6)O)C)O)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)CC(C6)O)C)O)C)O)C |
| InChI | InChI=1S/C28H40O7/c1-13-10-19(34-24(31)14(13)2)15(3)27(32)9-7-17-21-18(6-8-25(17,27)4)26(5)20(30)11-16(29)12-28(26,33)23-22(21)35-23/h15-19,21-23,29,32-33H,6-12H2,1-5H3 |
| InChI Key | LYTPPHMBCJHGQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/04b7fd20-85a0-11ee-8707-43dd1f37cc9d.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one")
| 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 | 92.51% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.08% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.25% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.83% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.93% | 92.98% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.04% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.95% | 98.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.86% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.62% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.99% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.81% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.41% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.12% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.02% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.89% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.36% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.01% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
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.
| Withania somnifera |
| PubChem | 73797123 |
| LOTUS | LTS0084140 |
| wikiData | Q105159567 |