15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 51e94862-11ee-47e3-8660-824e57bda706 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1CC(OC(=O)C1C)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C |
| SMILES (Isomeric) | CC1CC(OC(=O)C1C)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C |
| InChI | InChI=1S/C28H42O5/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/h14-21,23-24,30H,6-13H2,1-5H3 |
| InChI Key | XCTOBLHHCFPFHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c8190110-860f-11ee-9658-b5080890572d.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.90% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.55% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.98% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.98% | 96.61% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.80% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.73% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.99% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.72% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.29% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.58% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.57% | 95.88% |
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.
| Vassobia breviflora |
| PubChem | 162904935 |
| LOTUS | LTS0213285 |
| wikiData | Q105325406 |