(1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,17S,18S,19R,21R)-7,8,17,18-tetrahydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosane-6,5'-oxolane]-2',15-dione
| Internal ID | 867d9c31-6015-4952-8647-36ba478763b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,17S,18S,19R,21R)-7,8,17,18-tetrahydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosane-6,5'-oxolane]-2',15-dione |
| SMILES (Canonical) | CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)CC(C7O)O)C)O6)C)(C)O)O)OC1=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2([C@H]([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C[C@@H]([C@@H]7O)O)C)O6)C)(C)O)O)OC1=O)C |
| InChI | InChI=1S/C28H40O9/c1-11-12(2)28(37-22(11)32)23(33)26(5,34)20-17(35-28)9-15-13-8-19-27(36-19)21(31)16(29)10-18(30)25(27,4)14(13)6-7-24(15,20)3/h11-17,19-21,23,29,31,33-34H,6-10H2,1-5H3/t11-,12-,13-,14+,15+,16+,17+,19-,20+,21+,23+,24+,25+,26-,27+,28+/m1/s1 |
| InChI Key | BKLFEJZOPMFJOW-AIEWZOKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,17S,18S,19R,21R)-7,8,17,18-tetrahydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosane-6,5'-oxolane]-2',15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/35693cc0-859d-11ee-ae59-b185779a2d82.jpg "2D Structure of (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,17S,18S,19R,21R)-7,8,17,18-tetrahydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosane-6,5'-oxolane]-2',15-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 91.86% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.51% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.60% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.35% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.86% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.14% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.46% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
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 philadelphica |
| PubChem | 162871567 |
| LOTUS | LTS0230978 |
| wikiData | Q104937669 |