(1S,2R,6S,7R,9R,11R,12R,15S,16S)-6,12,15-trihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 6e919c6f-dce3-4cf5-a4e3-54a5cba584d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7R,9R,11R,12R,15S,16S)-6,12,15-trihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)CO |
| SMILES (Isomeric) | CC1=C(C[C@@H](OC1=O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)CO |
| InChI | InChI=1S/C28H38O9/c1-14-15(13-29)11-20(36-22(14)32)25(4,33)27(35)10-9-26(34)17-12-21-28(37-21)19(31)6-5-18(30)24(28,3)16(17)7-8-23(26,27)2/h5-6,16-17,19-21,29,31,33-35H,7-13H2,1-4H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1 |
| InChI Key | NXTIQWCWEAVYTK-KABTZXSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O9 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7R,9R,11R,12R,15S,16S)-6,12,15-trihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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/2023/11/53e11400-8410-11ee-b701-f5170f5d14a3.jpg "2D Structure of (1S,2R,6S,7R,9R,11R,12R,15S,16S)-6,12,15-trihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.23% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 91.56% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.51% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.56% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.81% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.95% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.90% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.33% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.35% | 93.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.10% | 95.38% |
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.
| Physalis cinerascens |
| Physalis peruviana |
| PubChem | 21607725 |
| LOTUS | LTS0176417 |
| wikiData | Q105187323 |