(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 5125dd91-8c75-4882-950b-b255418008ac |
| 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,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-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)C |
| 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)C |
| InChI | InChI=1S/C28H40O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h16-21,23-24,30H,6-13H2,1-5H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 |
| InChI Key | SJJHQUNCXHGXSK-NSYRIIBJSA-N |
| Popularity | 1 reference 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 | 4.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3f4ec3a0-85df-11ee-b927-0ba4009683e9.jpg "2D Structure of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.37% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 93.23% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.09% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.38% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.97% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.82% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.95% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.78% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.13% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.84% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.57% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.33% | 90.08% |
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.
| Vassobia breviflora |
| PubChem | 131877047 |
| LOTUS | LTS0018426 |
| wikiData | Q105254335 |