(1S,2R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | bc34505b-1e58-419c-bfe6-da7b3d61db61 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)C |
| InChI | InChI=1S/C28H38O5/c1-15-13-21(32-24(30)16(15)2)17(3)27(31)12-9-19-18-14-23-28(33-23)10-6-7-22(29)26(28,5)20(18)8-11-25(19,27)4/h6-7,17-21,23,31H,8-14H2,1-5H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1 |
| InChI Key | VAPIOEVNHJBIKG-FNMGNDPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/54657570-8565-11ee-b530-efd1c4e54f9f.jpg "2D Structure of (1S,2R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.41% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.21% | 93.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.79% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.44% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.58% | 90.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.47% | 92.98% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.97% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.64% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.16% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.01% | 93.03% |
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.
| Discopodium penninervium |
| Jaborosa leucotricha |
| PubChem | 10095500 |
| LOTUS | LTS0080523 |
| wikiData | Q105282889 |