(1S,2S,4S,5R,10R,11S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15,18-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | 84027900-94ea-4a3f-9c59-85398268ddf6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15,18-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@]3([C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)O)C |
| InChI | InChI=1S/C28H38O7/c1-14-13-18(34-23(30)15(14)2)16(3)26(31)11-12-27(32)20-17(8-10-24(26,27)4)25(5)19(29)7-6-9-28(25,33)22-21(20)35-22/h6-7,16-18,20-22,31-33H,8-13H2,1-5H3/t16-,17+,18-,20+,21+,22+,24-,25+,26+,27+,28+/m1/s1 |
| InChI Key | GRKSPXDGNSOVDH-XNZPLHLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,10R,11S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15,18-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/5aa5e1a0-8573-11ee-b4a6-0f99aa826a00.jpg "2D Structure of (1S,2S,4S,5R,10R,11S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15,18-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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 | 96.26% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.13% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.44% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.43% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.45% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.79% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.27% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.95% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
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 | 163019134 |
| LOTUS | LTS0264857 |
| wikiData | Q105016154 |