(1R,2S,5S,8S,9R,14S,16R,17S,18R,21S,24R,26S,27S)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
| Internal ID | e265a64e-9beb-4161-8dcd-4dfb71642379 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives |
| IUPAC Name | (1R,2S,5S,8S,9R,14S,16R,17S,18R,21S,24R,26S,27S)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone |
| SMILES (Canonical) | CC12CC3C4(C56C1C(=O)C(O5)(C7C(CCC6(C(=O)O4)O)C8(C(=O)C=CCC8(CC7O)O)C)OCC2C(=O)O3)C |
| SMILES (Isomeric) | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@H]2C(=O)O3)C |
| InChI | InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13-,14+,16+,17-,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | YFLAVJCREXGADP-YFIIHUDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O11 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8S,9R,14S,16R,17S,18R,21S,24R,26S,27S)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/3ac79b40-85b8-11ee-8094-e10a5067978a.jpg "2D Structure of (1R,2S,5S,8S,9R,14S,16R,17S,18R,21S,24R,26S,27S)-5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.78% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.74% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.80% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.70% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.55% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.49% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.23% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.31% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.25% | 96.77% |
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 angulata |
| Physalis minima |
| PubChem | 163066263 |
| LOTUS | LTS0060388 |
| wikiData | Q105347650 |