(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 44daf9e9-1bd5-4f9e-9e09-4a7c6816a87a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6)C)O5)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CCC6)C)O5)C)C |
| InChI | InChI=1S/C28H40O5/c1-15-12-22(32-25(31)16(15)2)18(14-29)20-8-7-19-17-13-24-28(33-24)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h17-22,24,29H,5-14H2,1-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28+/m0/s1 |
| InChI Key | LFCKJIJHZMZCDM-IDQWUTOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/39988050-851b-11ee-ba66-d3e991223e46.jpg "2D Structure of (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxyethyl]-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.94% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.83% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.41% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.25% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.89% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.75% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
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.
| Datura metel |
| PubChem | 15251502 |
| LOTUS | LTS0093651 |
| wikiData | Q105150952 |