15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 142989a0-2b95-4abd-9a62-2cc1afb3a937 |
| 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)-1-hydroxyethyl]-6-hydroxy-5-methoxy-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)CC(C6O)OC)C)O5)C)O |
| SMILES (Isomeric) | CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O |
| InChI | InChI=1S/C29H44O7/c1-14-11-22(35-25(32)15(14)2)28(5,33)20-8-7-17-16-12-23-29(36-23)24(31)19(34-6)13-21(30)27(29,4)18(16)9-10-26(17,20)3/h14-20,22-24,31,33H,7-13H2,1-6H3 |
| InChI Key | AFBUGKSTCXETMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-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/b2cda3d0-8450-11ee-a4f2-13a17c43b0b9.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 94.59% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.73% | 97.05% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.23% | 92.68% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.49% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.41% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.03% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.35% | 97.79% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 85.85% | 91.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.64% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.21% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.55% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.10% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.69% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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 | 85163882 |
| LOTUS | LTS0198261 |
| wikiData | Q104910918 |