10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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]pentacos-1(25)-ene]-14'-carbaldehyde
| Internal ID | 347f0883-ddf4-4e29-a026-fe9ee442a9e2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | 10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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]pentacos-1(25)-ene]-14'-carbaldehyde |
| SMILES (Canonical) | CC1CC2(C3(C(O1)OC4CC5=CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2=O |
| SMILES (Isomeric) | CC1CC2(C3(C(O1)OC4CC5=CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2=O |
| InChI | InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34) |
| InChI Key | FKNOCNQAAAQVST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H39NO10S |
| Molecular Weight | 617.70 g/mol |
| Exact Mass | 617.22946761 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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]pentacos-1(25)-ene]-14'-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/baf9a4a0-8549-11ee-87cb-ff4b4ad91c53.jpg "2D Structure of 10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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]pentacos-1(25)-ene]-14'-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.97% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.68% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.31% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.14% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.93% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.16% | 91.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.46% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.02% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.90% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.07% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.12% | 85.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
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 tuberosa |
| PubChem | 85211199 |
| LOTUS | LTS0224406 |
| wikiData | Q104996699 |