3-[9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
| Internal ID | c35db710-a685-4e0d-a2b8-42cd3f055211 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)CO)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O |
| SMILES (Isomeric) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)CO)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O |
| InChI | InChI=1S/C29H42O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,15,17-23,25,30-31,33-34H,3-9,11-14H2,1-2H3 |
| InChI Key | KPQGUDYPIYTZAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 3-[9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2584a340-859c-11ee-b0e9-1d630b9a29a9.jpg "2D Structure of 3-[9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.39% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.37% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.55% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.29% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.43% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.95% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.22% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.94% | 98.46% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.31% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.13% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.04% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
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.
| Asclepias vestita |
| PubChem | 85075818 |
| LOTUS | LTS0171643 |
| wikiData | Q105144322 |