15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6,14-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | c060d5e9-8df2-4b1e-b751-05f476b0f1fb |
| 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]-6,14-dihydroxy-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)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O |
| SMILES (Isomeric) | CC1CC(OC(=O)C1C)C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O |
| InChI | InChI=1S/C29H44O8/c1-13-9-21(36-25(33)14(13)2)28(5,34)23-18(30)11-17-15-10-22-29(37-22)24(32)19(35-6)12-20(31)27(29,4)16(15)7-8-26(17,23)3/h13-19,21-24,30,32,34H,7-12H2,1-6H3 |
| InChI Key | UIRURUXXWSKXCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O8 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6,14-dihydroxy-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/2023/11/1a9c4f10-843d-11ee-95db-f77d52f58f50.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6,14-dihydroxy-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 | 98.15% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 95.50% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.34% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.07% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.47% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.29% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.38% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.16% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.98% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.77% | 91.96% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.54% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.75% | 94.75% |
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.
| Physalis philadelphica |
| PubChem | 85285380 |
| LOTUS | LTS0085918 |
| wikiData | Q105273551 |