15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
| Internal ID | 6433c275-7141-45f9-b898-3eb7f41ed877 |
| 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]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2=CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2=CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)C |
| InChI | InChI=1S/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h6,8-9,16-17,19-21,23-24,30H,7,10-13H2,1-5H3 |
| InChI Key | AASNMOOLVFBNQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/01cb96e0-8642-11ee-986e-89524ae9510b.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-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 | 95.79% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.39% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.04% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.10% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.15% | 93.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.10% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.41% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.55% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
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 | 73797121 |
| LOTUS | LTS0070984 |
| wikiData | Q104908333 |