(1S,2R,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 96b2ac98-051c-4392-ad90-7330e88636dd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO |
| InChI | InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26-,27-,28+/m0/s1 |
| InChI Key | YRXCLNDPESBJHL-QSPLIGNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/747c31f0-8760-11ee-84a9-e9db0fb20c01.jpg "2D Structure of (1S,2R,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 93.17% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.24% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.75% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.51% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.24% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.32% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.05% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.99% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.55% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.77% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.37% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.31% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.04% | 88.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.97% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.08% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
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 | 162938498 |
| LOTUS | LTS0088738 |
| wikiData | Q105353205 |