[10,22-dihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
| Internal ID | e3fe550b-acc9-4701-af1a-783e32ffee42 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | [10,22-dihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate |
| SMILES (Canonical) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)CO)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)CO)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C |
| InChI | InChI=1S/C31H44O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,16,19-25,27,32,35-36H,4-10,12-15H2,1-3H3 |
| InChI Key | GLXUNTFWMNVCKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O10 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [10,22-dihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c06253d0-8596-11ee-bec4-71bcffbaa569.jpg "2D Structure of [10,22-dihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate")
| 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 | 99.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.64% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.52% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.98% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.66% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.26% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.89% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.51% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.21% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.84% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.64% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.21% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
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 curassavica |
| PubChem | 85124081 |
| LOTUS | LTS0168736 |
| wikiData | Q105011423 |