(1R,2S,5S,8R,9R,16S,17S,18R,21S,24R,26S,27S)-5,16-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
| Internal ID | 7c1268bf-14b7-4ee5-8848-77f6dd9bd9d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives |
| IUPAC Name | (1R,2S,5S,8R,9R,16S,17S,18R,21S,24R,26S,27S)-5,16-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone |
| SMILES (Canonical) | CC12CC3C4(C56C1C(=O)C(O5)(C7C(CCC6(C(=O)O4)O)C8(C(=CC7O)CC=CC8=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(=C[C@@H]7O)CC=CC8=O)C)OC[C@H]2C(=O)O3)C |
| InChI | InChI=1S/C28H30O10/c1-23-10-17-25(3)28-19(23)20(31)27(38-28,35-11-14(23)21(32)36-17)18-13(7-8-26(28,34)22(33)37-25)24(2)12(9-15(18)29)5-4-6-16(24)30/h4,6,9,13-15,17-19,29,34H,5,7-8,10-11H2,1-3H3/t13-,14+,15+,17-,18+,19+,23-,24+,25+,26-,27-,28+/m1/s1 |
| InChI Key | NYNVPVLQKXUEJM-IQRWQJPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O10 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9R,16S,17S,18R,21S,24R,26S,27S)-5,16-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/bdb857e0-85b2-11ee-8bef-69e871f6ebb8.jpg "2D Structure of (1R,2S,5S,8R,9R,16S,17S,18R,21S,24R,26S,27S)-5,16-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.44% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.81% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.35% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.32% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.49% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.71% | 95.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.22% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.71% | 82.69% |
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 |
| PubChem | 162982554 |
| LOTUS | LTS0164192 |
| wikiData | Q105187586 |