(1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione
| Internal ID | 0e5d84fa-1c2b-49ef-afc5-3f252baa5164 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione |
| SMILES (Canonical) | CC12C3CCC1(C4COC5(C(C4OC2(CC6C3CC(C7(C6(C(=O)C=CC7)C)O)O)O)OC(=O)C5(C)O)C)O |
| SMILES (Isomeric) | C[C@]12[C@H]3CC[C@]1([C@@H]4CO[C@]5([C@@H]([C@@H]4O[C@]2(C[C@H]6[C@H]3C[C@H]([C@@]7([C@@]6(C(=O)C=CC7)C)O)O)O)OC(=O)[C@]5(C)O)C)O |
| InChI | InChI=1S/C28H38O10/c1-22-15-11-28(35)23(2)14(13(15)10-18(30)27(22,34)8-5-6-17(22)29)7-9-26(23,33)16-12-36-25(4)20(19(16)38-28)37-21(31)24(25,3)32/h5-6,13-16,18-20,30,32-35H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19+,20+,22-,23-,24-,25-,26+,27-,28-/m0/s1 |
| InChI Key | XEAAJBKYSLGTCI-DYJIEXQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O10 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38d3b730-85b6-11ee-8f2f-a766a6ed1642.jpg "2D Structure of (1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.23% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.57% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.06% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.39% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.44% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.94% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.41% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.16% | 92.62% |
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.
| Jaborosa rotacea |
| PubChem | 162864795 |
| LOTUS | LTS0081372 |
| wikiData | Q105326187 |