(1R,2R,10R,11S,14R,15S,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one
| Internal ID | d8d26310-5c66-4508-90f2-e38902ca779f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1R,2R,10R,11S,14R,15S,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC=C6)C)C)O2)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)CC=C6)C)C)O2)O)C)CO |
| InChI | InChI=1S/C28H36O6/c1-16-14-22(33-23(31)18(16)15-29)26(4)28(32)13-12-27(34-26)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5-6,8,19-20,22,29,32H,7,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | LOHQECMUTAPWAC-NIPFBDEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,10R,11S,14R,15S,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/14f52830-8335-11ee-a0f0-0fa3f64e8904.jpg "2D Structure of (1R,2R,10R,11S,14R,15S,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-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 | 94.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.64% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.61% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.45% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.32% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.21% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.19% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.70% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
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 | 21592307 |
| LOTUS | LTS0175885 |
| wikiData | Q105154718 |