10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
| Internal ID | 1780ee15-a1e2-4dea-9efd-367bf9a3beb2 |
| 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)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one |
| SMILES (Canonical) | CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)CO)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2 |
| SMILES (Isomeric) | CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)CO)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2 |
| InChI | InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34) |
| InChI Key | GRINEMOQBRCRRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H43NO9S |
| Molecular Weight | 605.70 g/mol |
| Exact Mass | 605.26585312 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1fd00d70-84f4-11ee-a300-4d0cfcd2992b.jpg "2D Structure of 10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-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 | 98.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.43% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.65% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.24% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.53% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.96% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.56% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.99% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.80% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.65% | 95.27% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.44% | 98.46% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.28% | 93.99% |
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.
| Calotropis procera |
| PubChem | 56656898 |
| LOTUS | LTS0200974 |
| wikiData | Q105016034 |