(1S,2R,4R,6R,8S,10R,12R,13R,16S,17S)-16-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one
| Internal ID | 0e006c1f-57e8-4999-a37f-0d663bbd808f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,4R,6R,8S,10R,12R,13R,16S,17S)-16-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C7C(C6)O7)C)O5)C)O)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@@H](C1)[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@H]7[C@@H](C6)O7)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3/t15-,16+,17+,18-,19+,20+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | FHBPSLRPQVOBMG-WYETZJSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,6R,8S,10R,12R,13R,16S,17S)-16-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/85d15290-8305-11ee-9d5b-f5a89b4b8f13.jpg "2D Structure of (1S,2R,4R,6R,8S,10R,12R,13R,16S,17S)-16-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-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 | 99.09% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.76% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.87% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.97% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.93% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.72% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.27% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.79% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.72% | 98.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.42% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.08% | 91.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.71% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.10% | 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.
| Physalis peruviana |
| PubChem | 162847057 |
| LOTUS | LTS0234879 |
| wikiData | Q104995164 |